5-(3-aminobenzenesulfonyl)-2-(4-aminophenyl)aniline

• ChemBase ID: 13886
• Molecular Formular: C18H17N3O2S
• Molecular Mass: 339.41148
• Monoisotopic Mass: 339.1041478
• SMILES: c1(c2ccc(cc2)N)c(cc(cc1)S(=O)(=O)c1cc(ccc1)N)N
• Canonical SMILES: Nc1ccc(cc1)c1ccc(cc1N)S(=O)(=O)c1cccc(c1)N
• InChI: InChI=1S/C18H17N3O2S/c19-13-6-4-12(5-7-13)17-9-8-16(11-18(17)21)24(22,23)15-3-1-2-14(20)10-15/h1-11H,19-21H2
• InChIKey: QSVALUVLFXVSNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-aminobenzenesulfonyl)-2-(4-aminophenyl)aniline
• IUPAC Traditional name: 5-(3-aminobenzenesulfonyl)-2-(4-aminophenyl)aniline
• Synonyms: (3-Aminophenyl)(2,4'-diaminobiphenyl-4-yl)sulfone

Database IDs

• MDL Number: MFCD00619634
• PubChem SID: 160977193
• PubChem CID: 819371

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0810173
• LogD (pH = 7.4): 2.0884328
• Log P: 2.088528
• Molar Refractivity: 98.8276 cm^3
• Polarizability: 38.769135 Å^3
• Polar Surface Area: 112.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false