N-(3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}phenyl)acetamide

• ChemBase ID: 460106
• Molecular Formular: C13H15F3N2O4S
• Molecular Mass: 352.3294096
• Monoisotopic Mass: 352.07046263
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H15F3N2O4S/c1-9(19)17-10-3-2-4-11(7-10)23(20,21)18-5-6-22-12(8-18)13(14,15)16/h2-4,7,12H,5-6,8H2,1H3,(H,17,19)
• InChIKey: RTNBGQWPSXCMDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}phenyl)acetamide
• IUPAC Traditional name: N-{3-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]phenyl}acetamide
• Synonyms: N-(3-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.782593
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.060702
• LogD (pH = 7.4): 1.0607017
• Log P: 1.060702
• Molar Refractivity: 77.0671 cm^3
• Polarizability: 29.232025 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.97
• LOG S: -2.6
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3