4-amino-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 21517
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: S(=O)(=O)(Nc1ccccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c13-10-6-8-12(9-7-10)17(15,16)14-11-4-2-1-3-5-11/h1-9,14H,13H2
• InChIKey: YBUXKQSCKVQATK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: sulfabenz
• Synonyms: 4-Amino-N-phenylbenzenesulfonamide; 4-Amino-N-phenyl-benzenesulfonamide

Database IDs

• CAS Number: 127-77-5; 27332-20-3
• MDL Number: MFCD00233654
• PubChem SID: 160984824
• PubChem CID: 31390

CALCULATED PROPERTIES

• Acid pKa: 8.462359
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6313126
• LogD (pH = 7.4): 1.6001717
• Log P: 1.6319852
• Molar Refractivity: 67.5906 cm^3
• Polarizability: 26.327143 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 1.703

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%