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

• ChemBase ID: 82755
• Molecular Formular: C16H14Cl2N4O5S
• Molecular Mass: 445.27716
• Monoisotopic Mass: 444.00619593
• SMILES: S(=O)(=O)(c1ccc(cc1)OC)NNC(=O)c1ccc(o1)Cn1c(c(Cl)nc1)Cl
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)NNC(=O)c1ccc(o1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C16H14Cl2N4O5S/c1-26-10-2-5-12(6-3-10)28(24,25)21-20-16(23)13-7-4-11(27-13)8-22-9-19-14(17)15(22)18/h2-7,9,21H,8H2,1H3,(H,20,23)
• InChIKey: JJRUJMDMLYOMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00097503
• PubChem SID: 162069874
• PubChem CID: 2779047

CALCULATED PROPERTIES

• Acid pKa: 5.598846
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2560546
• LogD (pH = 7.4): 2.5416257
• Log P: 1.6395345
• Molar Refractivity: 103.62 cm^3
• Polarizability: 39.762844 Å^3
• Polar Surface Area: 115.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true