3-amino-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 67519
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: c1(cc(ccc1)N)S(=O)(=O)Nc1ccccc1
• Canonical SMILES: Nc1cccc(c1)S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c13-10-5-4-8-12(9-10)17(15,16)14-11-6-2-1-3-7-11/h1-9,14H,13H2
• InChIKey: SOZFVONLAQIHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-phenylbenzenesulfonamide
• Synonyms: 3-Amino-N-phenylbenzenesulfonamide

Database IDs

• CAS Number: 80-21-7
• MDL Number: MFCD00035928
• PubChem SID: 162033254
• PubChem CID: 66454

CALCULATED PROPERTIES

• Acid pKa: 7.8326735
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6298943
• LogD (pH = 7.4): 1.5134108
• Log P: 1.6319852
• Molar Refractivity: 67.5906 cm^3
• Polarizability: 26.327969 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 129°C
• Hydrophobicity(logP): 1.703

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%