4-amino-N-(4-methylphenyl)benzene-1-sulfonamide

• ChemBase ID: 34346
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: c1cc(ccc1N)S(=O)(=O)Nc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C13H14N2O2S/c1-10-2-6-12(7-3-10)15-18(16,17)13-8-4-11(14)5-9-13/h2-9,15H,14H2,1H3
• InChIKey: QXIZWXNTAVXJNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01140092
• PubChem SID: 160997653
• PubChem CID: 572102

CALCULATED PROPERTIES

• Acid pKa: 8.603774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.144847
• LogD (pH = 7.4): 2.122141
• Log P: 2.1454065
• Molar Refractivity: 72.6318 cm^3
• Polarizability: 28.089706 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false