3,4-dichloro-N-(1-phenylethyl)benzene-1-sulfonamide

• ChemBase ID: 250938
• Molecular Formular: C14H13Cl2NO2S
• Molecular Mass: 330.22952
• Monoisotopic Mass: 329.00440502
• SMILES: S(=O)(=O)(NC(c1ccccc1)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CC(c1ccccc1)NS(=O)(=O)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H13Cl2NO2S/c1-10(11-5-3-2-4-6-11)17-20(18,19)12-7-8-13(15)14(16)9-12/h2-10,17H,1H3
• InChIKey: DQQURHNJTWFSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-N-(1-phenylethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 3,4-dichloro-N-(1-phenylethyl)benzenesulfonamide
• Synonyms: 3,4-dichloro-N-(1-phenylethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD00552905
• PubChem SID: 164306848
• PubChem CID: 3879342

CALCULATED PROPERTIES

• Acid pKa: 8.955029
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.151955
• LogD (pH = 7.4): 4.141534
• Log P: 4.15209
• Molar Refractivity: 81.7536 cm^3
• Polarizability: 32.683243 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.712

Product Information

• Purity: 95%