N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 443391
• Molecular Formular: C14H16F3NO4S
• Molecular Mass: 351.3413496
• Monoisotopic Mass: 351.07521366
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)OC)NC(=O)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H16F3NO4S/c1-22-12-8-23(20,21)7-11(12)18-13(19)6-9-3-2-4-10(5-9)14(15,16)17/h2-5,11-12H,6-8H2,1H3,(H,18,19)/t11-,12-/m1/s1
• InChIKey: RMDZDKWUMQWNPM-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
• Synonyms: N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]-2-[3-(trifluoromethyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.631068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63849115
• LogD (pH = 7.4): 0.63846886
• Log P: 0.63849145
• Molar Refractivity: 76.0439 cm^3
• Polarizability: 29.885658 Å^3
• Polar Surface Area: 72.47 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: 0.05
• LOG S: -1.8
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 5