N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-imidazol-2-yl)benzamide

• ChemBase ID: 500639
• Molecular Formular: C18H16FN3O3S
• Molecular Mass: 373.4013432
• Monoisotopic Mass: 373.08964061
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Fc1ccc(cc1)S(=O)(=O)CCNC(=O)c1ccccc1c1[nH]ccn1
• InChI: InChI=1S/C18H16FN3O3S/c19-13-5-7-14(8-6-13)26(24,25)12-11-22-18(23)16-4-2-1-3-15(16)17-20-9-10-21-17/h1-10H,11-12H2,(H,20,21)(H,22,23)
• InChIKey: QJHBJXKNUNZMLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-2-(1H-imidazol-2-yl)benzamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-2-(1H-imidazol-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.355635
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3245599
• LogD (pH = 7.4): 1.8717967
• Log P: 1.890783
• Molar Refractivity: 105.9019 cm^3
• Polarizability: 37.352245 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -2.87
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 6