N-methyl-3-[(oxolan-3-yl)sulfamoyl]-N-(thian-4-yl)benzamide

• ChemBase ID: 591781
• Molecular Formular: C17H24N2O4S2
• Molecular Mass: 384.51346
• Monoisotopic Mass: 384.11774926
• SMILES: S(=O)(=O)(NC1CCOC1)c1cc(C(=O)N(C2CCSCC2)C)ccc1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NC1COCC1)C1CCSCC1
• InChI: InChI=1S/C17H24N2O4S2/c1-19(15-6-9-24-10-7-15)17(20)13-3-2-4-16(11-13)25(21,22)18-14-5-8-23-12-14/h2-4,11,14-15,18H,5-10,12H2,1H3
• InChIKey: MGAVCYDWPSJPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-[(oxolan-3-yl)sulfamoyl]-N-(thian-4-yl)benzamide
• IUPAC Traditional name: N-methyl-3-[(oxolan-3-yl)sulfamoyl]-N-(thian-4-yl)benzamide
• Synonyms: N-methyl-3-[(tetrahydrofuran-3-ylamino)sulfonyl]-N-(tetrahydro-2H-thiopyran-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.863827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8548149
• LogD (pH = 7.4): 0.85351175
• Log P: 0.8548317
• Molar Refractivity: 100.0476 cm^3
• Polarizability: 39.193695 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.45
• LOG S: -2.39
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 4