3-[(2,3-dihydroxypropyl)(methyl)sulfamoyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 401456
• Molecular Formular: C13H17F3N2O5S
• Molecular Mass: 370.3446896
• Monoisotopic Mass: 370.08102731
• SMILES: S(=O)(=O)(N(CC(O)CO)C)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: OCC(CN(S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F)C)O
• InChI: InChI=1S/C13H17F3N2O5S/c1-18(6-10(20)7-19)24(22,23)11-4-2-3-9(5-11)12(21)17-8-13(14,15)16/h2-5,10,19-20H,6-8H2,1H3,(H,17,21)
• InChIKey: NLYHJPLGVHPLAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.619879
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.2643957
• LogD (pH = 7.4): -0.2643959
• Log P: -0.26439565
• Molar Refractivity: 79.6893 cm^3
• Polarizability: 30.391327 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -2.6
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7