N-(3-aminophenyl)benzenesulfonamide

• ChemBase ID: 257883
• Molecular Formular: C12H12N2O2S
• Molecular Mass: 248.30088
• Monoisotopic Mass: 248.06194863
• SMILES: S(=O)(=O)(Nc1cc(N)ccc1)c1ccccc1
• Canonical SMILES: Nc1cccc(c1)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C12H12N2O2S/c13-10-5-4-6-11(9-10)14-17(15,16)12-7-2-1-3-8-12/h1-9,14H,13H2
• InChIKey: RUYQFOIEMVGGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)benzenesulfonamide
• IUPAC Traditional name: N-(3-aminophenyl)benzenesulfonamide
• Synonyms: N-(3-aminophenyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD01360406
• PubChem SID: 164313793
• PubChem CID: 11849198

CALCULATED PROPERTIES

• Polarizability: 26.327717 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.8343563
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6113902
• LogD (pH = 7.4): 1.5135888
• Log P: 1.6319852
• Molar Refractivity: 67.5906 cm^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.353

Product Information

• Purity: 95%