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

• ChemBase ID: 572688
• Molecular Formular: C16H23N3O5S
• Molecular Mass: 369.43592
• Monoisotopic Mass: 369.13584185
• SMILES: S(=O)(=O)(N1CC(CNC(=O)c2cc3c(OCO3)cc2)CCC1)N(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)NCC1CCCN(C1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C16H23N3O5S/c1-18(2)25(21,22)19-7-3-4-12(10-19)9-17-16(20)13-5-6-14-15(8-13)24-11-23-14/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H,17,20)
• InChIKey: XRXTVJQOYGMQAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616123
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.087011494
• LogD (pH = 7.4): -0.087009914
• Log P: -0.08700988
• Molar Refractivity: 92.4106 cm^3
• Polarizability: 36.561924 Å^3
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.23
• LOG S: -3.74
• Polar Surface Area: 88.18 Å^2
• Rotatable Bonds: 3