4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide (CED0176659)

Record Information

Version

1.0

Creation Date

2016-06-03 12:14:00 UTC

Update Date

2026-08-25 12:26:26 UTC

Accession Number

CHEM044429

Identification

Common Name

4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide

Class

Small Molecule

Description

4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide is an organic compound with the formula C9H14N2O3S and an average molecular weight of 230.28 g/mol. 4-amino-5-methoxy-N,2-dimethylbenzenesulphonamide belongs to the benzenesulfonamides, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid has been identified in one recorded source: drinking water. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Amino-5-methoxy-N,2-dimethylbenzene-1-sulphonamide	Generator

Chemical Formula

C₉H₁₄N₂O₃S

Average Molecular Mass

230.280 g/mol

Monoisotopic Mass

230.073 g/mol

CAS Registry Number

49564-57-0

IUPAC Name

4-amino-5-methoxy-N,2-dimethylbenzene-1-sulfonamide

Traditional Name

4-amino-5-methoxy-N,2-dimethylbenzenesulfonamide

SMILES

CNS(=O)(=O)C1=C(C)C=C(N)C(OC)=C1

InChI Identifier

InChI=1S/C9H14N2O3S/c1-6-4-7(10)8(14-3)5-9(6)15(12,13)11-2/h4-5,11H,10H2,1-3H3

InChI Key

GWSQAGVGSHXRJK-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
Methoxyaniline
Benzenesulfonyl group
Aminophenyl ether
Aniline or substituted anilines
Aminotoluene
Methoxybenzene
Phenol ether
Phenoxy compound
Anisole
Alkyl aryl ether
Toluene
Organosulfonic acid amide
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Ether
Organic nitrogen compound
Primary amine
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

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	3.74 g/L	ALOGPS
logP	0.29	ALOGPS
logP	0.33	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	10.93	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	81.42 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	59.32 m³·mol⁻¹	ChemAxon
Polarizability	22.86 Å³	ChemAxon
Number of Rings	1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00lr-0090000000-201a0a21233024bd037b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0f8i-1690000000-0898034b145f901a1967	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001u-9300000000-5cf05aef581c88c19556	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-86979c784b5ac479dfc3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fc0-1790000000-98b4e044885aede48fea	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-01ql-9810000000-68c2870dcd90ec0d7ff0	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
626.0	Log mg/kg	[350:1100]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available
739	Inks	Paper, pulp & fiber products	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)	291.0
Click to view 3D structure	Peregrin	P55201	Humans	Predicted (SEA)	55.1172
Click to view 3D structure	Bromodomain and PHD finger-containing protein 3	Q9ULD4	Humans	Predicted (SEA)	21.4864
Click to view 3D structure	Bromodomain-containing protein 1	O95696	Humans	Predicted (SEA)	30.5947
Click to view 3D structure	Bromodomain-containing protein 4	O60885	Humans	Predicted (SEA)	326.11
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	586.127
Click to view 3D structure	Carbonic anhydrase 4	Q95323	Bos taurus	Predicted (SEA)	141.608
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	720.572
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	344.171
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	673.551
Click to view 3D structure	Tyrosine-protein kinase Fyn	P06241	Humans	Predicted (SEA)	1854.06
Click to view 3D structure	Transcription intermediary factor 1-alpha	O15164	Humans	Predicted (SEA)	36.7448
Click to view 3D structure	Matrix metalloproteinase-9	P14780	Humans	Predicted (SEA)	895.733
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	540.974
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	2748.39
Click to view 3D structure	Epidermal growth factor receptor	P00533	Humans	Predicted (SEA)	3011.91
Click to view 3D structure	CREB-binding protein	Q92793	Humans	Predicted (SEA)	79.6398
Click to view 3D structure	Vascular endothelial growth factor receptor 1	P17948	Humans	Predicted (SEA)	2335.24
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	3112.49
Click to view 3D structure	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Q13627	Humans	Predicted (SEA)	2663.14
Click to view 3D structure	Dual specificity protein kinase CLK2	P49760	Humans	Predicted (SEA)	2407.88
Click to view 3D structure	Dual specificity protein kinase CLK4	Q9HAZ1	Humans	Predicted (SEA)	2405.46
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	2489.23
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	3448.95
Click to view 3D structure	Bromodomain-containing protein 9	Q9H8M2	Humans	Predicted (SEA)	87.9696