N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 82900
• Molecular Formular: C15H9Cl2N5O2S2
• Molecular Mass: 426.30026
• Monoisotopic Mass: 424.95747191
• SMILES: S(=O)(=O)(c1cccc2nsnc12)Nc1ccc(cc1)n1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ncn(c1Cl)c1ccc(cc1)NS(=O)(=O)c1cccc2c1nsn2
• InChI: InChI=1S/C15H9Cl2N5O2S2/c16-14-15(17)22(8-18-14)10-6-4-9(5-7-10)21-26(23,24)12-3-1-2-11-13(12)20-25-19-11/h1-8,21H
• InChIKey: DDZDDNDXRSYOND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: N-[4-(4,5-dichloroimidazol-1-yl)phenyl]-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]-2,1,3-benzothiadiazole-4-sulphonamide

Database IDs

• MDL Number: MFCD01763954
• PubChem SID: 162070019
• PubChem CID: 2779271

CALCULATED PROPERTIES

• Acid pKa: 7.003732
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9051676
• LogD (pH = 7.4): 2.4471977
• Log P: 2.9184
• Molar Refractivity: 111.993 cm^3
• Polarizability: 40.71364 Å^3
• Polar Surface Area: 89.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true