N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylsulfamoyl)-5-(1H-pyrazol-3-yl)benzamide

• ChemBase ID: 386191
• Molecular Formular: C24H26N4O5S
• Molecular Mass: 482.55204
• Monoisotopic Mass: 482.16239095
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2cc3c(OCO3)cc2)cc(c2n[nH]cc2)c1)NC1CCCCC1
• Canonical SMILES: O=C(c1cc(cc(c1)S(=O)(=O)NC1CCCCC1)c1cc[nH]n1)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H26N4O5S/c29-24(25-14-16-6-7-22-23(10-16)33-15-32-22)18-11-17(21-8-9-26-27-21)12-20(13-18)34(30,31)28-19-4-2-1-3-5-19/h6-13,19,28H,1-5,14-15H2,(H,25,29)(H,26,27)
• InChIKey: VXSQPHUYZDRNPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylsulfamoyl)-5-(1H-pyrazol-3-yl)benzamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-3-(cyclohexylsulfamoyl)-5-(1H-pyrazol-3-yl)benzamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-3-[(cyclohexylamino)sulfonyl]-5-(1H-pyrazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.68969
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 3.3613434
• LogD (pH = 7.4): 3.359535
• Log P: 3.3615057
• Molar Refractivity: 126.933 cm^3
• Polarizability: 50.424297 Å^3
• Polar Surface Area: 122.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 4.08
• LOG S: -5.3
• Polar Surface Area: 122.41 Å^2
• Rotatable Bonds: 6