3-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 740616
• Molecular Formular: C26H27N3O6S
• Molecular Mass: 509.57408
• Monoisotopic Mass: 509.1620566
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)COC3)cc(c1)NCc1c2OCOc2ccc1)NC(C)C
• Canonical SMILES: CC(NS(=O)(=O)c1cc(NCc2cccc3c2OCO3)cc(c1)C(=O)Nc1ccc2c(c1)COC2)C
• InChI: InChI=1S/C26H27N3O6S/c1-16(2)29-36(31,32)23-10-19(26(30)28-21-7-6-18-13-33-14-20(18)9-21)8-22(11-23)27-12-17-4-3-5-24-25(17)35-15-34-24/h3-11,16,27,29H,12-15H2,1-2H3,(H,28,30)
• InChIKey: HBKFDQUXGUATRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: 3-[(2H-1,3-benzodioxol-4-ylmethyl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)-5-(isopropylsulfamoyl)benzamide
• Synonyms: 3-[(1,3-benzodioxol-4-ylmethyl)amino]-N-(1,3-dihydro-2-benzofuran-5-yl)-5-[(isopropylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.918616
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 3.115631
• LogD (pH = 7.4): 3.1145444
• Log P: 3.1157093
• Molar Refractivity: 138.5085 cm^3
• Polarizability: 52.439835 Å^3
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.94
• LOG S: -5.52
• Polar Surface Area: 114.99 Å^2
• Rotatable Bonds: 6