N-(2,2-difluoroethyl)-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide

• ChemBase ID: 672427
• Molecular Formular: C14H16F2N4O3S
• Molecular Mass: 358.3636464
• Monoisotopic Mass: 358.09111783
• SMILES: S(=O)(=O)(NCc1n[nH]c(c1)C)c1ccc(C(=O)NCC(F)F)cc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCc1cc([nH]n1)C)F
• InChI: InChI=1S/C14H16F2N4O3S/c1-9-6-11(20-19-9)7-18-24(22,23)12-4-2-10(3-5-12)14(21)17-8-13(15)16/h2-6,13,18H,7-8H2,1H3,(H,17,21)(H,19,20)
• InChIKey: ROEMZCDWULVJHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,2-difluoroethyl)-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• IUPAC Traditional name: N-(2,2-difluoroethyl)-4-{[(5-methyl-1H-pyrazol-3-yl)methyl]sulfamoyl}benzamide
• Synonyms: N-(2,2-difluoroethyl)-4-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}sulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.877912
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.65311927
• LogD (pH = 7.4): 0.6520152
• Log P: 0.6532951
• Molar Refractivity: 84.5756 cm^3
• Polarizability: 31.79449 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: 0.94
• LOG S: -2.62
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5