N-(2,3-difluorophenyl)-1,1-dioxo-1λ6-thiomorpholine-4-carboxamide

• ChemBase ID: 831198
• Molecular Formular: C11H12F2N2O3S
• Molecular Mass: 290.2863864
• Monoisotopic Mass: 290.05366969
• SMILES: S1(=O)(=O)CCN(C(=O)Nc2c(c(F)ccc2)F)CC1
• Canonical SMILES: O=C(N1CCS(=O)(=O)CC1)Nc1cccc(c1F)F
• InChI: InChI=1S/C11H12F2N2O3S/c12-8-2-1-3-9(10(8)13)14-11(16)15-4-6-19(17,18)7-5-15/h1-3H,4-7H2,(H,14,16)
• InChIKey: LELYOHHJSTXQLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-difluorophenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(2,3-difluorophenyl)-1,1-dioxo-1λ^6-thiomorpholine-4-carboxamide
• Synonyms: N-(2,3-difluorophenyl)thiomorpholine-4-carboxamide 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.203961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27052265
• LogD (pH = 7.4): 0.27045867
• Log P: 0.27052346
• Molar Refractivity: 65.4257 cm^3
• Polarizability: 24.936327 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.21
• LOG S: -2.45
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 1