N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-ethyl-2,4-difluoro-3-methoxybenzamide

• ChemBase ID: 861360
• Molecular Formular: C14H17F2NO4S
• Molecular Mass: 333.3508864
• Monoisotopic Mass: 333.08463547
• SMILES: S1(=O)(=O)CC(N(C(=O)c2c(c(c(cc2)F)OC)F)CC)CC1
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1F)OC)F)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H17F2NO4S/c1-3-17(9-6-7-22(19,20)8-9)14(18)10-4-5-11(15)13(21-2)12(10)16/h4-5,9H,3,6-8H2,1-2H3
• InChIKey: RTSOYUCCXHXFIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2,4-difluoro-3-methoxybenzamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-ethyl-2,4-difluoro-3-methoxybenzamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-N-ethyl-2,4-difluoro-3-methoxybenzamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.21
• LOG S: -1.81
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4

JChem

• H Donor: 0
• LogD (pH = 5.5): 0.5358624
• LogD (pH = 7.4): 0.53586245
• Log P: 0.53586245
• Molar Refractivity: 77.1254 cm^3
• Polarizability: 29.761757 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4