3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

• ChemBase ID: 556073
• Molecular Formular: C14H17F3N2O4S
• Molecular Mass: 366.3559896
• Monoisotopic Mass: 366.08611269
• SMILES: S(=O)(=O)(N1CC(CC1)OC)c1cc(C(=O)NCC(F)(F)F)ccc1
• Canonical SMILES: COC1CCN(C1)S(=O)(=O)c1cccc(c1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C14H17F3N2O4S/c1-23-11-5-6-19(8-11)24(21,22)12-4-2-3-10(7-12)13(20)18-9-14(15,16)17/h2-4,7,11H,5-6,8-9H2,1H3,(H,18,20)
• InChIKey: IPCFXLWBSGNAJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide
• IUPAC Traditional name: 3-(3-methoxypyrrolidin-1-ylsulfonyl)-N-(2,2,2-trifluoroethyl)benzamide
• Synonyms: 3-[(3-methoxypyrrolidin-1-yl)sulfonyl]-N-(2,2,2-trifluoroethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.886405
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9572676
• LogD (pH = 7.4): 0.9572675
• Log P: 0.95726764
• Molar Refractivity: 81.0446 cm^3
• Polarizability: 30.846445 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: 1.33
• LOG S: -3.01
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5