4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 402586
• Molecular Formular: C14H17F3N2O4S2
• Molecular Mass: 398.4209896
• Monoisotopic Mass: 398.05818369
• SMILES: S(=O)(=O)(c1c(C(=O)N2CC(C(F)(F)F)OCC2)scc1)N1CCCC1
• Canonical SMILES: O=C(c1sccc1S(=O)(=O)N1CCCC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S2/c15-14(16,17)11-9-18(6-7-23-11)13(20)12-10(3-8-24-12)25(21,22)19-4-1-2-5-19/h3,8,11H,1-2,4-7,9H2
• InChIKey: JHYHIYRSKWGOPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[3-(pyrrolidine-1-sulfonyl)thiophene-2-carbonyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-{[3-(pyrrolidin-1-ylsulfonyl)-2-thienyl]carbonyl}-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4396628
• LogD (pH = 7.4): 1.4396628
• Log P: 1.4396628
• Molar Refractivity: 85.5068 cm^3
• Polarizability: 32.645252 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.89
• LOG S: -2.87
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3