N-(oxolan-3-yl)-4-(thiomorpholine-4-sulfonyl)benzamide

• ChemBase ID: 518668
• Molecular Formular: C15H20N2O4S2
• Molecular Mass: 356.4603
• Monoisotopic Mass: 356.08644913
• SMILES: S(=O)(=O)(N1CCSCC1)c1ccc(C(=O)NC2CCOC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCSCC1)NC1CCOC1
• InChI: InChI=1S/C15H20N2O4S2/c18-15(16-13-5-8-21-11-13)12-1-3-14(4-2-12)23(19,20)17-6-9-22-10-7-17/h1-4,13H,5-11H2,(H,16,18)
• InChIKey: LTKRBHQHTXTGBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-yl)-4-(thiomorpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-(oxolan-3-yl)-4-(thiomorpholine-4-sulfonyl)benzamide
• Synonyms: N-(tetrahydro-3-furanyl)-4-(4-thiomorpholinylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055406
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3633301
• LogD (pH = 7.4): 0.36333013
• Log P: 0.36333022
• Molar Refractivity: 90.9546 cm^3
• Polarizability: 35.531815 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.78
• LOG S: -2.46
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3