3-[(oxan-3-yl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide

• ChemBase ID: 421926
• Molecular Formular: C17H20N2O4S2
• Molecular Mass: 380.4817
• Monoisotopic Mass: 380.08644913
• SMILES: S(=O)(=O)(NC1COCCC1)c1cc(C(=O)NCc2sccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CCCOC1)NCc1cccs1
• InChI: InChI=1S/C17H20N2O4S2/c20-17(18-11-15-6-3-9-24-15)13-4-1-7-16(10-13)25(21,22)19-14-5-2-8-23-12-14/h1,3-4,6-7,9-10,14,19H,2,5,8,11-12H2,(H,18,20)
• InChIKey: SNVIEVDELOXYFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxan-3-yl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
• IUPAC Traditional name: 3-[(oxan-3-yl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
• Synonyms: 3-[(tetrahydro-2H-pyran-3-ylamino)sulfonyl]-N-(2-thienylmethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866244
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9331958
• LogD (pH = 7.4): 1.9318999
• Log P: 1.9332125
• Molar Refractivity: 96.8449 cm^3
• Polarizability: 37.764282 Å^3
• Polar Surface Area: 84.5 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: 1.99
• LOG S: -3.67
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5