N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-(trifluoromethyl)benzene-1-sulfonamide

• ChemBase ID: 95879
• Molecular Formular: C16H10Cl2F3N3O2S
• Molecular Mass: 436.2357096
• Monoisotopic Mass: 434.9822876
• SMILES: S(=O)(=O)(c1ccccc1C(F)(F)F)Nc1ccc(cc1)n1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)c1ccc(cc1)NS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H10Cl2F3N3O2S/c17-14-15(18)24(9-22-14)11-7-5-10(6-8-11)23-27(25,26)13-4-2-1-3-12(13)16(19,20)21/h1-9,23H
• InChIKey: SMDLCSNRPCPDAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-(trifluoromethyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-2-(trifluoromethyl)benzenesulfonamide
• Synonyms: N1-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2-(trifluoromethyl)benzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00112873
• PubChem SID: 162082528
• PubChem CID: 2780571

CALCULATED PROPERTIES

• Acid pKa: 7.528839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.722044
• LogD (pH = 7.4): 3.507881
• Log P: 3.7266
• Molar Refractivity: 107.4843 cm^3
• Polarizability: 37.414543 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true