N-(oxolan-3-yl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide

• ChemBase ID: 704218
• Molecular Formular: C13H15F3N2O4S
• Molecular Mass: 352.3294096
• Monoisotopic Mass: 352.07046263
• SMILES: S(=O)(=O)(NCC(F)(F)F)c1cc(C(=O)NC2CCOC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCC(F)(F)F)NC1CCOC1
• InChI: InChI=1S/C13H15F3N2O4S/c14-13(15,16)8-17-23(20,21)11-3-1-2-9(6-11)12(19)18-10-4-5-22-7-10/h1-3,6,10,17H,4-5,7-8H2,(H,18,19)
• InChIKey: DVNAZKPUSMTRAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(oxolan-3-yl)-3-[(2,2,2-trifluoroethyl)sulfamoyl]benzamide
• Synonyms: N-(tetrahydrofuran-3-yl)-3-{[(2,2,2-trifluoroethyl)amino]sulfonyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.355307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.733055
• LogD (pH = 7.4): 0.6933955
• Log P: 0.7335916
• Molar Refractivity: 76.1479 cm^3
• Polarizability: 29.04982 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -2.7
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5