3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide

• ChemBase ID: 658390
• Molecular Formular: C26H27N3O4S
• Molecular Mass: 477.57528
• Monoisotopic Mass: 477.17222736
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1cc2c(OCC2)cc1)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2ccc3c(c2)CCO3)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C26H27N3O4S/c1-27-34(31,32)24-14-21(26(30)29-22-7-6-18-3-2-4-19(18)12-22)13-23(15-24)28-16-17-5-8-25-20(11-17)9-10-33-25/h5-8,11-15,27-28H,2-4,9-10,16H2,1H3,(H,29,30)
• InChIKey: KIDOBBVQUNCYSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• IUPAC Traditional name: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-(methylsulfamoyl)benzamide
• Synonyms: 3-[(2,3-dihydro-1-benzofuran-5-ylmethyl)amino]-N-(2,3-dihydro-1H-inden-5-yl)-5-[(methylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.938082
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.981898
• LogD (pH = 7.4): 3.9808776
• Log P: 3.9819915
• Molar Refractivity: 136.1065 cm^3
• Polarizability: 50.8178 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 4.12
• LOG S: -6.75
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 6