N-(2-methanesulfonylethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide

• ChemBase ID: 670797
• Molecular Formular: C14H20N2O6S2
• Molecular Mass: 376.4484
• Monoisotopic Mass: 376.07627837
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)NCCS(=O)(=O)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1COCC1)NCCS(=O)(=O)C
• InChI: InChI=1S/C14H20N2O6S2/c1-23(18,19)8-6-15-14(17)11-3-2-4-13(9-11)24(20,21)16-12-5-7-22-10-12/h2-4,9,12,16H,5-8,10H2,1H3,(H,15,17)
• InChIKey: VBHJQLAWGSMBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-methanesulfonylethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(2-methanesulfonylethyl)-3-[(oxolan-3-yl)sulfamoyl]benzamide
• Synonyms: N-[2-(methylsulfonyl)ethyl]-3-[(tetrahydrofuran-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.866377
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5418288
• LogD (pH = 7.4): -1.5431243
• Log P: -1.5418121
• Molar Refractivity: 88.7652 cm^3
• Polarizability: 35.637745 Å^3
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.08
• LOG S: -2.33
• Polar Surface Area: 118.64 Å^2
• Rotatable Bonds: 6