2-(4-phenylmethanesulfonylmorpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 707732
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: S(=O)(=O)(N1C(CC(=O)N2CCSCC2)COCC1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)CC1COCCN1S(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C17H24N2O4S2/c20-17(18-7-10-24-11-8-18)12-16-13-23-9-6-19(16)25(21,22)14-15-4-2-1-3-5-15/h1-5,16H,6-14H2
• InChIKey: PISJJMTYOSCVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylmethanesulfonylmorpholin-3-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-phenylmethanesulfonylmorpholin-3-yl)-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 4-(benzylsulfonyl)-3-[2-oxo-2-(4-thiomorpholinyl)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34659582
• LogD (pH = 7.4): 0.34659588
• Log P: 0.34659588
• Molar Refractivity: 99.1011 cm^3
• Polarizability: 39.44077 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.1
• LOG S: -2.94
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 4