N4-Acetyl-Sulfadimethoxin (CED0137292)

Record Information

Version

1.0

Creation Date

2016-06-03 11:19:35 UTC

Update Date

2026-08-19 06:03:49 UTC

SynCED ID

CED0137292

Secondary Accession Numbers

CHEM043834

Identification

Common Name

N4-Acetyl-Sulfadimethoxin

Class

Small Molecule

Description

N4-Acetyl-Sulfadimethoxin is an organic compound with the formula C14H16N4O5S and an average molecular weight of 352.37 g/mol. N4-Acetyl-Sulfadimethoxin belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This compound is associated with a single recorded source: healthcare, pharmaceuticals, and veterinary products specifically used as antibiotics. Recorded exposure routes for the substance include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Acetylamino-N-(4,6-dimethoxy-pyrimidin-2-yl)-benzenesulfonamide	ChEBI
4-Acetylamino-N-(4,6-dimethoxy-pyrimidin-2-yl)-benzenesulphonamide	Generator
N(4)-Acetylsulphadimethoxine	Generator
N(4)-AcSDM	MeSH
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulfamoyl]phenyl}ethanimidate	Generator
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulphamoyl]phenyl}ethanimidate	Generator
N-{4-[(4,6-dimethoxypyrimidin-2-yl)sulphamoyl]phenyl}ethanimidic acid	Generator

Chemical Formula

C₁₄H₁₆N₄O₅S

Average Molecular Mass

352.370 g/mol

Monoisotopic Mass

352.084 g/mol

CAS Registry Number

24341-30-8

IUPAC Name

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

Traditional Name

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

SMILES

COC1=CC(OC)=NC(NS(=O)(=O)C2=CC=C(C=C2)N=C(C)O)=N1

InChI Identifier

InChI=1S/C14H16N4O5S/c1-9(19)15-10-4-6-11(7-5-10)24(20,21)18-14-16-12(22-2)8-13(17-14)23-3/h4-8H,1-3H3,(H,15,19)(H,16,17,18)

InChI Key

DQWIIKBKAIPUPY-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

Acetanilide
Benzenesulfonamide
N-acetylarylamine
Benzenesulfonyl group
Anilide
N-arylamide
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Organosulfonic acid or derivatives
Heteroaromatic compound
Acetamide
Organic sulfonic acid or derivatives
Aminosulfonyl compound
Sulfonyl
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Carbonyl group
Organosulfur compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:83456 )
pyrimidines (CHEBI:83456 )
acetamides (CHEBI:83456 )

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	0.091 g/L	ALOGPS
logP	1.31	ALOGPS
logP	2.05	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	4.6	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	123 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	88.67 m³·mol⁻¹	ChemAxon
Polarizability	33.19 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	splash10-0lzc-1905000000-eee32f4c367071839a3b	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	splash10-0udi-0009000000-88677970d59b568dd847	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-0910000000-8d94ef0aac424c27493e	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-7a7d8242fd6e9e718aa9	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0abi-0973000000-51f5151e53055c738ce6	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-0910000000-4f9f8bb4a92e8bb448af	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0921000000-659e9d6d97f8000405bd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0209000000-68751a9f3fd4b4b77562	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-3c3bc99dbf46ffdb9796	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0009000000-8a8e03bdb93cd444b98b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0900000000-c44ec5a914e54bc2afc7	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-0910000000-c3a6be48e6ec1175643b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0319000000-14d18ea7619b049f1684	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00dr-2900000000-6ebac477c9e609ed13db	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pc0-1900000000-fd6f8fed26864e9a25a8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-1000-3900000000-adc06178e221539613da	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00e9-0900000000-82e380d079a1a288f8f8	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0g4i-2900000000-14c15de208020a08802d	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fk9-1900000000-51ae80db712e86b86afd	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fl0-0900000000-8e0955c789b9fa9bb1a0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-00e9-0900000000-68b36aaa91941859e195	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0309000000-b0b7af626ba0bc78d270	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0319000000-529ecc8ddaf3877082f5	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0fka-0910000000-7890b049e10fea66f57c	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pb9-0921000000-8a20f240ec66ee51524b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0udi-0209000000-b127dda718a691ce4bee	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0a59-0910000000-5e424ba129d8b5d0b305	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0pc0-1900000000-9c649605e5b503fc132b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-0abj-0973000000-425ce4380657218336b0	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-1000-3900000000-f782b1ac18be0e214b72	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0zfr-0239000000-32c1b7712c0ed98c18e6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4r-0925000000-812e232c4d1a6ef27dfa	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-07cr-5900000000-85acef95b706d0409ed6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0029000000-5356d94f1fac8de7a798	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9103000000-a95aba5c17ede000da06	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9510000000-8305d138a52edad3c273	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
8826.0 Log mg/kg [5000:16000]	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 0.318 Applicability Domain 0.318 Statistical Significance 0.0011 Supporting Reference Compounds 1 E-value 8.79696
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.311 Applicability Domain 0.333 Statistical Significance 0.0356 Supporting Reference Compounds 472 E-value 277.377
Click to view 3D structure	Extracellular serine/threonine protein kinase FAM20C	Q8IXL6	Humans	Predicted (SEA)	Prediction Confidence Score 0.309 Applicability Domain 0.309 Statistical Significance 0.0014 Supporting Reference Compounds 1 E-value 10.6653
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.301 Applicability Domain 0.338 Statistical Significance 0.0105 Supporting Reference Compounds 296 E-value 81.4303
Click to view 3D structure	LL-diaminopimelate aminotransferase, chloroplastic	Q93ZN9	Arabidopsis thaliana	Predicted (SEA)	Prediction Confidence Score 0.298 Applicability Domain 0.298 Low confidence Statistical Significance 0.0015 Supporting Reference Compounds 1 E-value 11.9109
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.297 Applicability Domain 0.338 Statistical Significance 0.0218 Supporting Reference Compounds 343 E-value 170.023
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.316 Statistical Significance 0.0504 Supporting Reference Compounds 400 E-value 392.749
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.294 Applicability Domain 0.333 Statistical Significance 0.0441 Supporting Reference Compounds 407 E-value 343.082
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.356 Statistical Significance 0.0258 Supporting Reference Compounds 237 E-value 200.773
Click to view 3D structure	Ras-related C3 botulinum toxin substrate 1	P63001	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.292 Applicability Domain 0.292 Low confidence Statistical Significance 0.0018 Supporting Reference Compounds 1 E-value 13.7015
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.338 Statistical Significance 0.004 Supporting Reference Compounds 58 E-value 30.9061
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.291 Applicability Domain 0.338 Statistical Significance 0.0028 Supporting Reference Compounds 105 E-value 21.6421
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.315 Statistical Significance 0.0523 Supporting Reference Compounds 292 E-value 407.151
Click to view 3D structure	Bromodomain-containing protein 7	Q9NPI1	Humans	Predicted (SEA)	Prediction Confidence Score 0.286 Applicability Domain 0.356 Statistical Significance 0.002 Supporting Reference Compounds 33 E-value 15.8034
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.283 Applicability Domain 0.315 Statistical Significance 0.0128 Supporting Reference Compounds 64 E-value 99.5692
Click to view 3D structure	Type-1 angiotensin II receptor	P30556	Humans	Predicted (SEA)	Prediction Confidence Score 0.28 Applicability Domain 0.328 Statistical Significance 0.0273 Supporting Reference Compounds 141 E-value 212.217
Click to view 3D structure	ATP-dependent 6-phosphofructokinase	Q4E657	Trypanosoma cruzi	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.284 Low confidence Statistical Significance 0.002 Supporting Reference Compounds 2 E-value 15.6477
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	Prediction Confidence Score 0.279 Applicability Domain 0.321 Statistical Significance 0.0748 Supporting Reference Compounds 536 E-value 582.701
Click to view 3D structure	Neutrophil collagenase	P22894	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.315 Statistical Significance 0.0473 Supporting Reference Compounds 176 E-value 368.149
Click to view 3D structure	Interstitial collagenase	P03956	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.315 Statistical Significance 0.0513 Supporting Reference Compounds 258 E-value 399.522
Click to view 3D structure	Collagenase 3	P45452	Humans	Predicted (SEA)	Prediction Confidence Score 0.278 Applicability Domain 0.315 Statistical Significance 0.0526 Supporting Reference Compounds 269 E-value 409.176
Click to view 3D structure	V-type immunoglobulin domain-containing suppressor of T-cell activation	Q9D659	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.277 Low confidence Statistical Significance 4.80e-04 Supporting Reference Compounds 1 E-value 3.73676
Click to view 3D structure	Polyunsaturated fatty acid lipoxygenase ALOX12	P18054	Humans	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.338 Statistical Significance 0.0018 Supporting Reference Compounds 31 E-value 14.0907
Click to view 3D structure	CREB-binding protein	Q92793	Humans	Predicted (SEA)	Prediction Confidence Score 0.276 Applicability Domain 0.356 Statistical Significance 0.0045 Supporting Reference Compounds 66 E-value 35.11
Click to view 3D structure	Cytochrome b-c1 complex subunit 7	P14927	Humans	Predicted (SEA)	Prediction Confidence Score 0.275 Applicability Domain 0.283 Low confidence Statistical Significance 0.0026 Supporting Reference Compounds 2 E-value 20.1629