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

• ChemBase ID: 720022
• Molecular Formular: C14H16F2N4O3S
• Molecular Mass: 358.3636464
• Monoisotopic Mass: 358.09111783
• SMILES: S(=O)(=O)(c1ccc(C(=O)NCC(F)F)cc1)NCCn1nccc1
• Canonical SMILES: FC(CNC(=O)c1ccc(cc1)S(=O)(=O)NCCn1cccn1)F
• InChI: InChI=1S/C14H16F2N4O3S/c15-13(16)10-17-14(21)11-2-4-12(5-3-11)24(22,23)19-7-9-20-8-1-6-18-20/h1-6,8,13,19H,7,9-10H2,(H,17,21)
• InChIKey: BKPGPPFMEAXUIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.89237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.57303745
• LogD (pH = 7.4): 0.57194793
• Log P: 0.5731857
• Molar Refractivity: 94.6405 cm^3
• Polarizability: 31.86857 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.55
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6