4-amino-N-(2-methoxy-5-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 35349
• Molecular Formular: C14H16N2O3S
• Molecular Mass: 292.35344
• Monoisotopic Mass: 292.08816338
• SMILES: S(=O)(=O)(Nc1c(ccc(c1)C)OC)c1ccc(N)cc1
• Canonical SMILES: COc1ccc(cc1NS(=O)(=O)c1ccc(cc1)N)C
• InChI: InChI=1S/C14H16N2O3S/c1-10-3-8-14(19-2)13(9-10)16-20(17,18)12-6-4-11(15)5-7-12/h3-9,16H,15H2,1-2H3
• InChIKey: RJUISLNBSBIYHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-methoxy-5-methylphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2-methoxy-5-methylphenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(2-methoxy-5-methylphenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD09812672
• PubChem SID: 160998656
• PubChem CID: 17608900

CALCULATED PROPERTIES

• Acid pKa: 7.5392385
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9840394
• LogD (pH = 7.4): 1.7852974
• Log P: 1.9877353
• Molar Refractivity: 79.095 cm^3
• Polarizability: 30.618647 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false