2-amino-N-phenylbenzene-1-sulfonamide

• ChemBase ID: 232141
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: S(=O)(=O)(c1c(N)cccc1)Nc1ccccc1
• Canonical SMILES: Nc1ccccc1S(=O)(=O)Nc1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c13-11-8-4-5-9-12(11)17(15,16)14-10-6-2-1-3-7-10/h1-9,14H,13H2
• InChIKey: GXUICVITVOSIEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-phenylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-phenylbenzenesulfonamide
• Synonyms: 2-Amino-N-phenyl-benzenesulfonamide

Database IDs

• CAS Number: 27332-20-3
• MDL Number: MFCD00436062
• PubChem SID: 164288051
• PubChem CID: 291711

CALCULATED PROPERTIES

• Acid pKa: 7.8346386
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6301756
• LogD (pH = 7.4): 1.5138631
• Log P: 1.6319852
• Molar Refractivity: 67.5906 cm^3
• Polarizability: 26.329649 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.443

Product Information

• Purity: 95%