4-chloro-N-(3-chloro-1-phenylpropyl)benzene-1-sulfonamide

• ChemBase ID: 238300
• Molecular Formular: C15H15Cl2NO2S
• Molecular Mass: 344.2561
• Monoisotopic Mass: 343.02005509
• SMILES: S(=O)(=O)(NC(c1ccccc1)CCCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCCC(c1ccccc1)NS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H15Cl2NO2S/c16-11-10-15(12-4-2-1-3-5-12)18-21(19,20)14-8-6-13(17)7-9-14/h1-9,15,18H,10-11H2
• InChIKey: DNBBOVLOJJLSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(3-chloro-1-phenylpropyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-chloro-N-(3-chloro-1-phenylpropyl)benzenesulfonamide
• Synonyms: 4-chloro-N-(3-chloro-1-phenylpropyl)benzenesulfonamide

Database IDs

• MDL Number: MFCD06655143
• PubChem SID: 164294210
• PubChem CID: 3764937

CALCULATED PROPERTIES

• Acid pKa: 9.4073105
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9156394
• LogD (pH = 7.4): 3.9119241
• Log P: 3.915687
• Molar Refractivity: 86.4089 cm^3
• Polarizability: 34.435867 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.405

Product Information

• Purity: 95%