N4-Acetyl-Sulfamethazin (CED0136807)

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:32 UTC

Update Date

2026-08-19 06:03:37 UTC

SynCED ID

CED0136807

Secondary Accession Numbers

CHEM043833

Identification

Common Name

N4-Acetyl-Sulfamethazin

Class

Small Molecule

Description

N4-Acetyl-Sulfamethazin is an organic compound with the formula C14H16N4O3S and an average molecular weight of 320.37 g/mol. N4-Acetyl-Sulfamethazin belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is categorized as a benzenoid. It is found in or released from one recorded source: healthcare, pharmaceuticals & veterinary products (antibiotics). Recorded exposure routes for this substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetylamino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulfonamide	ChEBI
4-Acetylamino-N-(4,6-dimethyl-pyrimidin-2-yl)-benzenesulphonamide	Generator
N(4)-Acetylsulphamethazine	Generator
NA-SMT CPD	HMDB
N4-Acetylsulfamethazine	HMDB
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}ethanimidate	HMDB
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulphamoyl]phenyl}ethanimidate	HMDB
N-{4-[(4,6-dimethylpyrimidin-2-yl)sulphamoyl]phenyl}ethanimidic acid	HMDB

Chemical Formula

C₁₄H₁₆N₄O₃S

Average Molecular Mass

320.370 g/mol

Monoisotopic Mass

320.094 g/mol

CAS Registry Number

100-90-3

IUPAC Name

N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

Traditional Name

N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}ethanimidic acid

SMILES

CC(O)=NC1=CC=C(C=C1)S(=O)(=O)NC1=NC(C)=CC(C)=N1

InChI Identifier

InChI=1S/C14H16N4O3S/c1-9-8-10(2)16-14(15-9)18-22(20,21)13-6-4-12(5-7-13)17-11(3)19/h4-8H,1-3H3,(H,17,19)(H,15,16,18)

InChI Key

LJKAKWDUZRJNPJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Benzenesulfonyl group
Pyrimidine
Organosulfonic acid amide
Organic sulfonic acid or derivatives
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83457 )
pyrimidines (CHEBI:83457 )
acetamides (CHEBI:83457 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.062 g/L	ALOGPS
logP	1.66	ALOGPS
logP	1.44	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	4.62	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	104.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	84.3 m³·mol⁻¹	ChemAxon
Polarizability	32.51 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-00fr-3941000000-7fbe3e4ef9248f4b811e	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-369fdd63415c9fe25e5b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0009000000-8ec7d17247df6b7250dc	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ab9-1900000000-279080f1bc537115cfa5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0329000000-c4e125ad7bea93fb3bf3	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-2900000000-68359579478ad27f8d50	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05ai-0900000000-b058dea65a1894aa7c17	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-053r-0900000000-8fe2c091221cc0d86f54	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0089-0940000000-5b9f222a5906cefc997e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0159-0719000000-b53b67baa72200de3391	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0009000000-f97e822fdf553e9ef5b5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0900000000-925cdf307198c2a13c23	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fl0-0940000000-8177a79dbf94d6835ce7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0910000000-995a2165889bb0381083	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-014i-0009000000-24bb108c13c2fbd26bda	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0910000000-cad8bc6ae82be5e8718e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0230-0940000000-9c328a707622218db303	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00lr-0918000000-fd5235777919f18e19ac	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0089-0940000000-1e1560d489797d03c6e4	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05gr-0910000000-4c4ad5bc8309c8681af0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0319000000-1fc9437be627fa10edc0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fl0-0940000000-405c8cb6d74e644067bd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05ai-2910000000-7d0de840cfe2a71fd5db	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0230-0940000000-a34b7bf2ca53ed265393	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-000i-0910000000-d734363fce1d30c5040d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-060r-6910000000-28fe7385a0f59ce16ce1	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05gr-0910000000-cb90a5dd02a03c3f151e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0309000000-2f22ae9abe6cbf9f4a19	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ba-9600000000-abdb886957cd11171725	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0009000000-1822153d7cfb3a3a9b5a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-060s-7910000000-854a47969ebff4d26ee0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-01ba-9500000000-0a5f0cf889fa84152ee5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-05ai-2910000000-e5deb053f323e746165a	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00di-0009000000-15881154e7baf442050d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a4i-1900000000-77b15cca8d7286906121	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0ab9-1910000000-da026b3e24bef67da446	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00fr-0298000000-191a126fd2141a0bb7ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-05di-0961000000-6ccef861643ec4b39bdc	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-02u0-9800000000-0f8ebf4ad473aa2855c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0019000000-05395c121d12886aecb1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00or-1297000000-eb412a59217481296804	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-2900000000-5c40bcfb226452a50a86	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0209000000-954651c2801840c49769	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-008a-0901000000-07c3a68d6a7e9e608117	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01b9-9800000000-a52762723c7424f7ede1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0039000000-fd1dfcb031f2d45376ce	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0900000000-d7d9d40bd410104c4d17	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-3900000000-fbd7f10da83626fadae7	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
1673.0 Log mg/kg [940:3000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000306	Antibiotics?Antibiotics are synthetic or semi-synthetic compounds used to treat bacterial infections in humans and animals.	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Phosphatidylcholine transfer protein	Q9UKL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.448 Applicability Domain 0.448 Statistical Significance 6.00e-05 Supporting Reference Compounds 1 E-value 0.467095
Click to view 3D structure	Acetolactate synthase	Q8S3J0	Bromus tectorum	Predicted (SEA)	Prediction Confidence Score 0.364 Applicability Domain 0.364 Statistical Significance 9.00e-05 Supporting Reference Compounds 1 E-value 0.700643
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.316 Applicability Domain 0.356 Statistical Significance 0.0321 Supporting Reference Compounds 472 E-value 249.896
Click to view 3D structure	LL-diaminopimelate aminotransferase, chloroplastic	Q93ZN9	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.315 Applicability Domain 0.315 Statistical Significance 9.20e-04 Supporting Reference Compounds 1 E-value 7.16213
Click to view 3D structure	ATP-dependent 6-phosphofructokinase	Q4E657	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.313 Applicability Domain 0.317 Statistical Significance 6.80e-04 Supporting Reference Compounds 2 E-value 5.29375
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.317 Statistical Significance 0.0152 Supporting Reference Compounds 343 E-value 118.642
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.356 Statistical Significance 0.0307 Supporting Reference Compounds 407 E-value 239.153
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.31 Applicability Domain 0.375 Statistical Significance 0.0171 Supporting Reference Compounds 237 E-value 132.889
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.317 Statistical Significance 0.0077 Supporting Reference Compounds 296 E-value 59.7882
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.317 Statistical Significance 0.0018 Supporting Reference Compounds 58 E-value 14.0907
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.317 Statistical Significance 0.0018 Supporting Reference Compounds 105 E-value 13.8572
Click to view 3D structure	Ras-related C3 botulinum toxin substrate 1	P63001	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.304 Applicability Domain 0.304 Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.95266
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.303 Applicability Domain 0.356 Statistical Significance 0.0332 Supporting Reference Compounds 372 E-value 258.226
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.346 Statistical Significance 0.0184 Supporting Reference Compounds 141 E-value 143.398
Click to view 3D structure	Hexokinase HKDC1	Q2TB90	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.339 Statistical Significance 0.0016 Supporting Reference Compounds 69 E-value 12.6894
Click to view 3D structure	Bromodomain-containing protein 7	Q9NPI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.375 Statistical Significance 0.0016 Supporting Reference Compounds 33 E-value 12.5337
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.356 Statistical Significance 0.0374 Supporting Reference Compounds 332 E-value 290.845
Click to view 3D structure	CREB-binding protein	Q92793	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.375 Statistical Significance 0.0028 Supporting Reference Compounds 66 E-value 21.7978
Click to view 3D structure	Cytochrome b-c1 complex subunit 7	P14927	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.3 Statistical Significance 0.0018 Supporting Reference Compounds 2 E-value 13.7015
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.3 Statistical Significance 0.0327 Supporting Reference Compounds 425 E-value 254.256
Click to view 3D structure	Bcl-2-related protein A1	Q16548	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.306 Statistical Significance 0.001 Supporting Reference Compounds 21 E-value 7.94062
Click to view 3D structure	LIM domain kinase 1	P53667	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.323 Statistical Significance 0.112 Supporting Reference Compounds 565 E-value 871.6
Click to view 3D structure	Bromodomain-containing protein 3	Q15059	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.375 Statistical Significance 0.0079 Supporting Reference Compounds 80 E-value 61.3452
Click to view 3D structure	Intestinal-type alkaline phosphatase	P19111	Bovine	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.356 Statistical Significance 0.0055 Supporting Reference Compounds 19 E-value 42.9728
Click to view 3D structure	RAC-alpha serine/threonine-protein kinase	P31749	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.31 Statistical Significance 0.1563 Supporting Reference Compounds 797 E-value 1216.63