N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 615422
• Molecular Formular: C20H24N2O5S2
• Molecular Mass: 436.54496
• Monoisotopic Mass: 436.11266388
• SMILES: S(=O)(=O)(c1c(sc(c1)C)C)N1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: Cc1sc(c(c1)S(=O)(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H24N2O5S2/c1-13-8-19(14(2)28-13)29(24,25)22-7-3-4-15(11-22)10-21-20(23)16-5-6-17-18(9-16)27-12-26-17/h5-6,8-9,15H,3-4,7,10-12H2,1-2H3,(H,21,23)
• InChIKey: FCAFQXPCCTXPBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(2,5-dimethylthiophen-3-yl)sulfonyl]piperidin-3-yl}methyl)-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(2,5-dimethylthiophen-3-ylsulfonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(2,5-dimethyl-3-thienyl)sulfonyl]-3-piperidinyl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616123
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1083817
• LogD (pH = 7.4): 3.108382
• Log P: 3.108382
• Molar Refractivity: 111.2099 cm^3
• Polarizability: 43.111496 Å^3
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.19
• LOG S: -4.67
• Polar Surface Area: 84.94 Å^2
• Rotatable Bonds: 4