4-amino-N-(2-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 21518
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCc1ccccc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NCCc1ccccc1
• InChI: InChI=1S/C14H16N2O2S/c15-13-6-8-14(9-7-13)19(17,18)16-11-10-12-4-2-1-3-5-12/h1-9,16H,10-11,15H2
• InChIKey: BYWZPUPRVIECEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-(2-phenylethyl)benzenesulfonamide
• Synonyms: 4-Amino-N-phenethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD03716650
• PubChem SID: 160984825
• PubChem CID: 833539

CALCULATED PROPERTIES

• Acid pKa: 10.936827
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9868687
• LogD (pH = 7.4): 1.9870456
• Log P: 1.987161
• Molar Refractivity: 77.1806 cm^3
• Polarizability: 30.013618 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false