N-[2-(4-fluorobenzenesulfonyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 652410
• Molecular Formular: C15H19FN2O4S2
• Molecular Mass: 374.4507632
• Monoisotopic Mass: 374.07702732
• SMILES: S(=O)(=O)(c1ccc(cc1)F)CCNC(=O)C1NC(=O)C(SC1)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H19FN2O4S2/c1-15(2)14(20)18-12(9-23-15)13(19)17-7-8-24(21,22)11-5-3-10(16)4-6-11/h3-6,12H,7-9H2,1-2H3,(H,17,19)(H,18,20)
• InChIKey: FUAZZEGAYKQMDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-fluorobenzenesulfonyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-{2-[(4-fluorophenyl)sulfonyl]ethyl}-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.311361
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4208698
• LogD (pH = 7.4): 0.4204042
• Log P: 0.42087576
• Molar Refractivity: 89.6454 cm^3
• Polarizability: 35.598694 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.57
• LOG S: -2.42
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 5