N-[3-(aminomethyl)phenyl]-4-chlorobenzene-1-sulfonamide

• ChemBase ID: 276720
• Molecular Formular: C13H13ClN2O2S
• Molecular Mass: 296.77252
• Monoisotopic Mass: 296.03862635
• SMILES: S(=O)(=O)(Nc1cc(CN)ccc1)c1ccc(cc1)Cl
• Canonical SMILES: NCc1cccc(c1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C13H13ClN2O2S/c14-11-4-6-13(7-5-11)19(17,18)16-12-3-1-2-10(8-12)9-15/h1-8,16H,9,15H2
• InChIKey: DJRGHAZJPXFAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]-4-chlorobenzene-1-sulfonamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]-4-chlorobenzenesulfonamide
• Synonyms: N-[3-(aminomethyl)phenyl]-4-chlorobenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD19124851
• PubChem SID: 164332630
• PubChem CID: 54594324

CALCULATED PROPERTIES

• Acid pKa: 7.9138794
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.6023598
• LogD (pH = 7.4): 0.8239704
• Log P: 1.3495893
• Molar Refractivity: 76.1684 cm^3
• Polarizability: 30.433641 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188°C
• Hydrophobicity(logP): 2.547

Product Information

• Purity: 95%