3-[methyl(oxan-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 776360
• Molecular Formular: C15H19F3N2O4S
• Molecular Mass: 380.3825696
• Monoisotopic Mass: 380.10176276
• SMILES: S(=O)(=O)(N(C1CCOCC1)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCOCC1)C)NCC(F)(F)F
• InChI: InChI=1S/C15H19F3N2O4S/c1-20(12-5-7-24-8-6-12)25(22,23)13-4-2-3-11(9-13)14(21)19-10-15(16,17)18/h2-4,9,12H,5-8,10H2,1H3,(H,19,21)
• InChIKey: KTMWHLQXBNVYIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[methyl(oxan-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-[methyl(oxan-4-yl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]sulfonyl}-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0172273
• LogD (pH = 7.4): 1.0172273
• Log P: 1.0172274
• Molar Refractivity: 85.91 cm^3
• Polarizability: 32.64731 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.7
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5