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

• ChemBase ID: 242514
• Molecular Formular: C16H18ClNO2S
• Molecular Mass: 323.83762
• Monoisotopic Mass: 323.0746775
• SMILES: S(=O)(=O)(NC(c1ccccc1)CCCl)c1ccc(cc1)C
• Canonical SMILES: ClCCC(c1ccccc1)NS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H18ClNO2S/c1-13-7-9-15(10-8-13)21(19,20)18-16(11-12-17)14-5-3-2-4-6-14/h2-10,16,18H,11-12H2,1H3
• InChIKey: BFLCGGJYJGGLGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02575343
• PubChem SID: 164298424
• PubChem CID: 4961653

CALCULATED PROPERTIES

• Acid pKa: 10.179088
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.8250558
• LogD (pH = 7.4): 3.8244245
• Log P: 3.8250637
• Molar Refractivity: 86.6453 cm^3
• Polarizability: 34.29699 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.889

Product Information

• Purity: 95%