4,5-dichloro-1-[2-(4-chlorobenzenesulfonyl)ethyl]-2-methyl-1H-imidazole

• ChemBase ID: 82413
• Molecular Formular: C12H11Cl3N2O2S
• Molecular Mass: 353.65194
• Monoisotopic Mass: 351.96068164
• SMILES: n1(c(c(Cl)nc1C)Cl)CCS(=O)(=O)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)CCn1c(C)nc(c1Cl)Cl
• InChI: InChI=1S/C12H11Cl3N2O2S/c1-8-16-11(14)12(15)17(8)6-7-20(18,19)10-4-2-9(13)3-5-10/h2-5H,6-7H2,1H3
• InChIKey: NGXIWEWRHIXOEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-dichloro-1-[2-(4-chlorobenzenesulfonyl)ethyl]-2-methyl-1H-imidazole
• IUPAC Traditional name: 4,5-dichloro-1-[2-(4-chlorobenzenesulfonyl)ethyl]-2-methylimidazole
• Synonyms: 4,5-dichloro-1-{2-[(4-chlorophenyl)sulphonyl]ethyl}-2-methyl-1H-imidazole

Database IDs

• MDL Number: MFCD00112822
• PubChem SID: 162069532
• PubChem CID: 2778511

CALCULATED PROPERTIES

• Acid pKa: 18.915152
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.737692
• LogD (pH = 7.4): 2.742989
• Log P: 2.743057
• Molar Refractivity: 81.423 cm^3
• Polarizability: 32.2276 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true