N-(oxan-3-yl)-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 520448
• Molecular Formular: C16H22N2O4S2
• Molecular Mass: 370.48688
• Monoisotopic Mass: 370.10209919
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)N2CCSCC2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCOC1)N1CCSCC1
• InChI: InChI=1S/C16H22N2O4S2/c19-16(18-6-9-23-10-7-18)13-3-1-5-15(11-13)24(20,21)17-14-4-2-8-22-12-14/h1,3,5,11,14,17H,2,4,6-10,12H2
• InChIKey: BQNWFHVOKLTJBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-3-yl)-3-(thiomorpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-(oxan-3-yl)-3-(thiomorpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-(tetrahydro-2H-pyran-3-yl)-3-(thiomorpholin-4-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863987
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.88067615
• LogD (pH = 7.4): 0.87937343
• Log P: 0.8806929
• Molar Refractivity: 95.5992 cm^3
• Polarizability: 37.362236 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: 0.14
• LOG S: -3.33
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 3