N-(1,1-dioxo-1λ6-thian-4-yl)-8-fluoro-N-methylquinoline-2-carboxamide

• ChemBase ID: 848496
• Molecular Formular: C16H17FN2O3S
• Molecular Mass: 336.3811832
• Monoisotopic Mass: 336.09439163
• SMILES: S1(=O)(=O)CCC(N(C(=O)c2nc3c(F)cccc3cc2)C)CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(n1)c(F)ccc2)C1CCS(=O)(=O)CC1
• InChI: InChI=1S/C16H17FN2O3S/c1-19(12-7-9-23(21,22)10-8-12)16(20)14-6-5-11-3-2-4-13(17)15(11)18-14/h2-6,12H,7-10H2,1H3
• InChIKey: UTLUAEHITOWGRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thian-4-yl)-8-fluoro-N-methylquinoline-2-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thian-4-yl)-8-fluoro-N-methylquinoline-2-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)-8-fluoro-N-methyl-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7974885
• LogD (pH = 7.4): 0.7974885
• Log P: 0.7974885
• Molar Refractivity: 84.5255 cm^3
• Polarizability: 33.968826 Å^3
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.05
• LOG S: -3.01
• Polar Surface Area: 67.34 Å^2
• Rotatable Bonds: 2