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

• ChemBase ID: 82428
• Molecular Formular: C13H8Cl3N3O2S2
• Molecular Mass: 408.71052
• Monoisotopic Mass: 406.91235155
• SMILES: S(=O)(=O)(c1ccc(s1)Cl)Nc1ccc(cc1)n1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ccc(s1)S(=O)(=O)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C13H8Cl3N3O2S2/c14-10-5-6-11(22-10)23(20,21)18-8-1-3-9(4-2-8)19-7-17-12(15)13(19)16/h1-7,18H
• InChIKey: HNJSGLSFOXAJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]thiophene-2-sulfonamide
• IUPAC Traditional name: 5-chloro-N-[4-(4,5-dichloroimidazol-1-yl)phenyl]thiophene-2-sulfonamide
• Synonyms: N2-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-5-chlorothiophene-2-sulphonamide

Database IDs

• MDL Number: MFCD00123066
• PubChem SID: 162069547
• PubChem CID: 2778538

CALCULATED PROPERTIES

• Acid pKa: 6.477867
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.839214
• LogD (pH = 7.4): 2.11372
• Log P: 2.8802
• Molar Refractivity: 101.741 cm^3
• Polarizability: 36.949276 Å^3
• Polar Surface Area: 63.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true