N-(2-chloro-1-phenylethyl)-4-methylbenzene-1-sulfonamide

• ChemBase ID: 245203
• Molecular Formular: C15H16ClNO2S
• Molecular Mass: 309.81104
• Monoisotopic Mass: 309.05902744
• SMILES: S(=O)(=O)(NC(c1ccccc1)CCl)c1ccc(cc1)C
• Canonical SMILES: ClCC(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C15H16ClNO2S/c1-12-7-9-14(10-8-12)20(18,19)17-15(11-16)13-5-3-2-4-6-13/h2-10,15,17H,11H2,1H3
• InChIKey: JCIHMVMXJDYETN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-chloro-1-phenylethyl)-4-methylbenzene-1-sulfonamide
• IUPAC Traditional name: N-(2-chloro-1-phenylethyl)-4-methylbenzenesulfonamide
• Synonyms: N-(2-chloro-1-phenylethyl)-4-methylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD01131634
• PubChem SID: 164301113
• PubChem CID: 2784010

CALCULATED PROPERTIES

• Acid pKa: 9.875427
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7650878
• LogD (pH = 7.4): 3.763819
• Log P: 3.765104
• Molar Refractivity: 81.7799 cm^3
• Polarizability: 32.458595 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 3.56

Product Information

• Purity: 95%