N-(pyrimidin-4-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase ID: 667979
• Molecular Formular: C14H13F3N4O3S
• Molecular Mass: 374.3382296
• Monoisotopic Mass: 374.06604596
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)NCc2ncncc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)NCc1ccncn1
• InChI: InChI=1S/C14H13F3N4O3S/c15-14(16,17)8-21-25(23,24)12-3-1-2-10(6-12)13(22)19-7-11-4-5-18-9-20-11/h1-6,9,21H,7-8H2,(H,19,22)
• InChIKey: ZXPOBVVVLJSCFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyrimidin-4-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(pyrimidin-4-ylmethyl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• Synonyms: N-(pyrimidin-4-ylmethyl)-3-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.355268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.71424025
• LogD (pH = 7.4): 0.67460006
• Log P: 0.7147999
• Molar Refractivity: 83.2925 cm^3
• Polarizability: 31.307327 Å^3
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.85
• LOG S: -2.65
• Polar Surface Area: 101.05 Å^2
• Rotatable Bonds: 6