4-amino-N-(3-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 35344
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: S(=O)(=O)(Nc1cc(OC)ccc1)c1ccc(N)cc1
• Canonical SMILES: COc1cccc(c1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H14N2O3S/c1-18-12-4-2-3-11(9-12)15-19(16,17)13-7-5-10(14)6-8-13/h2-9,15H,14H2,1H3
• InChIKey: UZOMUMXEMHCZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(3-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(3-methoxyphenyl)benzenesulfonamide
• Synonyms: 4-Amino-N-(3-methoxyphenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD03002130
• PubChem SID: 160998651
• PubChem CID: 16795336

CALCULATED PROPERTIES

• Acid pKa: 8.27496
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4734622
• LogD (pH = 7.4): 1.426497
• Log P: 1.4743139
• Molar Refractivity: 74.0538 cm^3
• Polarizability: 28.85652 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