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

• ChemBase ID: 26790
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C14H16N2O2S/c1-11(12-5-3-2-4-6-12)16-19(17,18)14-9-7-13(15)8-10-14/h2-11,16H,15H2,1H3
• InChIKey: AZMQQMDSZAKUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00544446
• PubChem SID: 160990097
• PubChem CID: 5200448

CALCULATED PROPERTIES

• Acid pKa: 10.913854
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1147606
• LogD (pH = 7.4): 2.114953
• Log P: 2.1150749
• Molar Refractivity: 76.8444 cm^3
• Polarizability: 30.010975 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false