N-[2-(aminomethyl)phenyl]benzenesulfonamide

• ChemBase ID: 268184
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: S(=O)(=O)(Nc1c(CN)cccc1)c1ccccc1
• Canonical SMILES: NCc1ccccc1NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c14-10-11-6-4-5-9-13(11)15-18(16,17)12-7-2-1-3-8-12/h1-9,15H,10,14H2
• InChIKey: YFWCAGTZNQFYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(aminomethyl)phenyl]benzenesulfonamide
• IUPAC Traditional name: N-[2-(aminomethyl)phenyl]benzenesulfonamide
• Synonyms: N-[2-(aminomethyl)phenyl]benzenesulfonamide

Database IDs

• MDL Number: MFCD09046416
• PubChem SID: 164324094
• PubChem CID: 16774046

CALCULATED PROPERTIES

• Acid pKa: 7.7635694
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1174864
• LogD (pH = 7.4): 0.36492988
• Log P: 0.6752818
• Molar Refractivity: 71.3636 cm^3
• Polarizability: 28.548481 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 0.972

Product Information

• Purity: 95%