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

• ChemBase ID: 796921
• Molecular Formular: C12H13N3O2S
• Molecular Mass: 263.31552
• Monoisotopic Mass: 263.07284767
• SMILES: c1(ccc(cc1)N)S(=O)(=O)Nc1ccc(cc1)N
• Canonical SMILES: Nc1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C12H13N3O2S/c13-9-1-5-11(6-2-9)15-18(16,17)12-7-3-10(14)4-8-12/h1-8,15H,13-14H2
• InChIKey: LWOAIKNLRVQTFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-aminophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(4-aminophenyl)benzenesulfonamide
• Synonyms: 4-AMino-N-(4-aMinophenyl)benzenesulfonaMide

Database IDs

• CAS Number: 16803-97-7

CALCULATED PROPERTIES

• Acid pKa: 9.04934
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.78076357
• LogD (pH = 7.4): 0.7942523
• Log P: 0.8030592
• Molar Refractivity: 72.291 cm^3
• Polarizability: 27.473534 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%