Sulfamonomethoxine (CED0010780)

Record Information

Version

1.0

Creation Date

2016-05-22 05:06:25 UTC

Update Date

2026-08-18 09:04:29 UTC

Accession Number

CHEM018262

Identification

Common Name

Sulfamonomethoxine

Class

Small Molecule

Description

Sulfamonomethoxine is an organic compound with the formula C11H12N4O3S and an average molecular weight of 280.30 g/mol. Sulfamonomethoxine belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. The substance is associated with five recorded sources, including antibiotics from healthcare, pharmaceuticals, and veterinary products, as well as food preservation in food, food processing, and cookware. Additionally, it is found in tobacco smoke filters used in household cleaning and consumer products, and in electrical and electronic equipment specifically relating to electrodes and conductors or conductive bodies characterized by conductive materials. Recorded exposure routes for this compound include oral and inhalation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Daimeton	Kegg
4-Amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulphonamide	Generator
4-amino-N-(6-Methoxypyrimidin-4-yl)benzenesulphonamide	Generator
Sulfamonomethoxine	MeSH

Chemical Formula

C₁₁H₁₂N₄O₃S

Average Molecular Mass

280.300 g/mol

Monoisotopic Mass

280.063 g/mol

CAS Registry Number

1220-83-3

IUPAC Name

4-amino-N-(6-methoxypyrimidin-4-yl)benzene-1-sulfonamide

Traditional Name

sulfamonomethoxine

SMILES

COC1=NC=NC(NS(=O)(=O)C2=CC=C(N)C=C2)=C1

InChI Identifier

InChI=1S/C11H12N4O3S/c1-18-11-6-10(13-7-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,14,15)

InChI Key

WMPXPUYPYQKQCX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Aminobenzenesulfonamides

Alternative Parents

Substituents

Aminobenzenesulfonamide
Benzenesulfonyl group
Aniline or substituted anilines
Alkyl aryl ether
Pyrimidine
Organosulfonic acid amide
Imidolactam
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Heteroaromatic compound
Organoheterocyclic compound
Ether
Azacycle
Organic oxygen compound
Organic oxide
Amine
Organic nitrogen compound
Organopnictogen compound
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

sulfonamide (CHEBI:32164 )
benzenes (CHEBI:32164 )

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	0.34 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.74	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	7.15	ChemAxon
pKa (Strongest Basic)	2.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	107.2 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	71.35 m³·mol⁻¹	ChemAxon
Polarizability	26.04 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	splash10-05iu-5940000000-6402b3fc74d6d42ae08e	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-0290000000-f9738d24d9ab48440bea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-2940000000-8aa5e224091a4e5c3a87	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00mp-9110000000-fae72ff6b5135c9219e2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-d7cf6fe9de251f2b0566	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004j-1190000000-6d2e83af1cfb88a4305d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0k97-9520000000-54b96073994e8b8aa964	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5266.0	Log mg/kg	[3000:9400]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
306	Antibiotics	Healthcare, pharmaceuticals & veterinary products	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
519	Electrodes	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
569	Tobacco Smoke Filters	Household cleaning & consumer products	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	116.151
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	27.1694
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	97.5451
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	108.833
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	130.865
Click to view 3D structure	AGAP002992-PA	Q5TU56	Anopheles gambiae	Predicted (SEA)	9.41976
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	18.061
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	121.289
Click to view 3D structure	5-hydroxytryptamine receptor 2C	P28335	Humans	Predicted (SEA)	275.664
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	227.32
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	53.5603
Click to view 3D structure	Delta carbonic anhydrase	Q5U9J1	Conticribra weissflogii	Predicted (SEA)	19.618
Click to view 3D structure	Carbonic anhydrase	O24855	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	24.3668
Click to view 3D structure	Extracellular serine/threonine protein kinase FAM20C	Q8IXL6	Humans	Predicted (SEA)	7.47353
Click to view 3D structure	Carbonate dehydratase	B2V8E3	Sulfurihydrogenibium sp. (strain YO3AOP1)	Predicted (SEA)	24.6782
Click to view 3D structure	Astrosclerin-3	A6YCJ1	Astrosclera willeyana	Predicted (SEA)	26.858
Click to view 3D structure	Carbonic anhydrase	Q6FTL6	Candida glabrata CBS 138	Predicted (SEA)	39.0803
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	24.0554
Click to view 3D structure	Carbonic anhydrase 2	Q3I4V7	Cryptococcus neoformans	Predicted (SEA)	30.984
Click to view 3D structure	Carbonic anhydrase, alpha family	Q31FD6	Thiomicrospira crunogena	Predicted (SEA)	24.6782
Click to view 3D structure	Carbonic anhydrase	Q5AJ71	Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)	Predicted (SEA)	36.1999
Click to view 3D structure	Carbonic anhydrase	C0IX24	Stylophora pistillata	Predicted (SEA)	24.0554
Click to view 3D structure	Beta-carbonic anhydrase 1	P9WPJ7	Mycobacterium tuberculosis	Predicted (SEA)	37.8347
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	65.7047
Click to view 3D structure	5-hydroxytryptamine receptor 1D	P28221	Humans	Predicted (SEA)	158.657