N'-(4-chlorobenzenesulfonyl)-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide

• ChemBase ID: 82753
• Molecular Formular: C15H11Cl3N4O4S
• Molecular Mass: 449.69624
• Monoisotopic Mass: 447.95665889
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NNC(=O)c1ccc(o1)Cn1c(c(Cl)nc1)Cl
• Canonical SMILES: Clc1ccc(cc1)S(=O)(=O)NNC(=O)c1ccc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C15H11Cl3N4O4S/c16-9-1-4-11(5-2-9)27(24,25)21-20-15(23)12-6-3-10(26-12)7-22-8-19-13(17)14(22)18/h1-6,8,21H,7H2,(H,20,23)
• InChIKey: JFDQFTULBVGKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-chlorobenzenesulfonyl)-5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]furan-2-carbohydrazide
• IUPAC Traditional name: N'-(4-chlorobenzenesulfonyl)-5-[(4,5-dichloroimidazol-1-yl)methyl]furan-2-carbohydrazide
• Synonyms: N'1-({5-[(4,5-dichloro-1H-imidazol-1-yl)methyl]-2-furyl}carbonyl)-4-chlorobenzene-1-sulphonohydrazide

Database IDs

• MDL Number: MFCD00097501
• PubChem SID: 162069872
• PubChem CID: 2779045

CALCULATED PROPERTIES

• Acid pKa: 4.7854924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2425976
• LogD (pH = 7.4): 3.3083832
• Log P: 2.662126
• Molar Refractivity: 101.9616 cm^3
• Polarizability: 39.170673 Å^3
• Polar Surface Area: 106.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true