N-(2,2-difluoroethyl)-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide

• ChemBase ID: 478501
• Molecular Formular: C14H16F2N4O3S
• Molecular Mass: 358.3636464
• Monoisotopic Mass: 358.09111783
• SMILES: S(=O)(=O)(NC(c1ncc[nH]1)C)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NC(c1ncc[nH]1)C)F
• InChI: InChI=1S/C14H16F2N4O3S/c1-9(13-17-6-7-18-13)20-24(22,23)11-4-2-10(3-5-11)14(21)19-8-12(15)16/h2-7,9,12,20H,8H2,1H3,(H,17,18)(H,19,21)
• InChIKey: GETWMYINAPCEFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-{[1-(1H-imidazol-2-yl)ethyl]sulfamoyl}benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-({[1-(1H-imidazol-2-yl)ethyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863512
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.0066843317
• LogD (pH = 7.4): 0.5697299
• Log P: 0.59153855
• Molar Refractivity: 83.0364 cm^3
• Polarizability: 31.872534 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.5
• LOG S: -2.24
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5