4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide

• ChemBase ID: 744108
• Molecular Formular: C17H27N3O4S2
• Molecular Mass: 401.54398
• Monoisotopic Mass: 401.14429836
• SMILES: S(=O)(=O)(N1CCC(CC1)Oc1ccc(C(=O)NCCSC)cc1)N(C)C
• Canonical SMILES: CSCCNC(=O)c1ccc(cc1)OC1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C17H27N3O4S2/c1-19(2)26(22,23)20-11-8-16(9-12-20)24-15-6-4-14(5-7-15)17(21)18-10-13-25-3/h4-7,16H,8-13H2,1-3H3,(H,18,21)
• InChIKey: PNLFYMOVNRURNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide
• IUPAC Traditional name: 4-{[1-(dimethylsulfamoyl)piperidin-4-yl]oxy}-N-[2-(methylsulfanyl)ethyl]benzamide
• Synonyms: 4-({1-[(dimethylamino)sulfonyl]-4-piperidinyl}oxy)-N-[2-(methylthio)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.052961
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.42229545
• LogD (pH = 7.4): 0.42229703
• Log P: 0.42229706
• Molar Refractivity: 105.5136 cm^3
• Polarizability: 41.461773 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.85
• LOG S: -5.4
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 5