2-chloro-N-{3-chloro-4-[(4-chlorobenzenesulfonyl)methyl]phenyl}acetamide

• ChemBase ID: 86507
• Molecular Formular: C15H12Cl3NO3S
• Molecular Mass: 392.68468
• Monoisotopic Mass: 390.96034729
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)Cc1c(cc(cc1)NC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)Cl)CS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C15H12Cl3NO3S/c16-8-15(20)19-12-4-1-10(14(18)7-12)9-23(21,22)13-5-2-11(17)3-6-13/h1-7H,8-9H2,(H,19,20)
• InChIKey: IFCSBVUIIBRMGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-chloro-4-[(4-chlorobenzenesulfonyl)methyl]phenyl}acetamide
• IUPAC Traditional name: 2-chloro-N-{3-chloro-4-[(4-chlorobenzenesulfonyl)methyl]phenyl}acetamide
• Synonyms: N1-(3-chloro-4-{[(4-chlorophenyl)sulphonyl]methyl}phenyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD00662647
• PubChem SID: 162073623
• PubChem CID: 2799142

CALCULATED PROPERTIES

• Acid pKa: 13.17566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.67336
• LogD (pH = 7.4): 3.6733596
• Log P: 3.67336
• Molar Refractivity: 93.817 cm^3
• Polarizability: 36.479485 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true