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

• ChemBase ID: 263886
• Molecular Formular: C12H11N3O4S
• Molecular Mass: 293.29844
• Monoisotopic Mass: 293.04702685
• SMILES: S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C12H11N3O4S/c13-9-1-7-12(8-2-9)20(18,19)14-10-3-5-11(6-4-10)15(16)17/h1-8,14H,13H2
• InChIKey: ACJNABKXDUDYAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(4-nitrophenyl)benzene-1-sulfonamide
• IUPAC Traditional name: N1-(4-NO2-phenyl)sulfanilamide
• Synonyms: 4-amino-N-(4-nitrophenyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01016102
• PubChem SID: 164319796
• PubChem CID: 311763

CALCULATED PROPERTIES

• Acid pKa: 8.095792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5708108
• LogD (pH = 7.4): 1.5021198
• Log P: 1.5719694
• Molar Refractivity: 74.9153 cm^3
• Polarizability: 28.261944 Å^3
• Polar Surface Area: 118.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 164°C
• Hydrophobicity(logP): 1.866

Product Information

• Purity: 95%