N-{4-[benzyl(methyl)sulfamoyl]phenyl}-2-chloroacetamide

• ChemBase ID: 251623
• Molecular Formular: C16H17ClN2O3S
• Molecular Mass: 352.83578
• Monoisotopic Mass: 352.06484109
• SMILES: S(=O)(=O)(N(Cc1ccccc1)C)c1ccc(NC(=O)CCl)cc1
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C16H17ClN2O3S/c1-19(12-13-5-3-2-4-6-13)23(21,22)15-9-7-14(8-10-15)18-16(20)11-17/h2-10H,11-12H2,1H3,(H,18,20)
• InChIKey: WZPSCUSEHAZIHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[benzyl(methyl)sulfamoyl]phenyl}-2-chloroacetamide
• IUPAC Traditional name: N-{4-[benzyl(methyl)sulfamoyl]phenyl}-2-chloroacetamide
• Synonyms: N-(4-{[benzyl(methyl)amino]sulfonyl}phenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD08262820
• PubChem SID: 164307533
• PubChem CID: 9504045

CALCULATED PROPERTIES

• Acid pKa: 12.71046
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.526156
• LogD (pH = 7.4): 2.526154
• Log P: 2.526156
• Molar Refractivity: 92.2381 cm^3
• Polarizability: 35.607555 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 320 - 325°C
• Hydrophobicity(logP): 3.197

Product Information

• Purity: 95%