N-(2,3-dihydro-1H-inden-5-yl)-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(methylsulfamoyl)benzamide

• ChemBase ID: 651673
• Molecular Formular: C22H25N5O3S
• Molecular Mass: 439.5306
• Monoisotopic Mass: 439.16781069
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1nc([nH]c1)C)NC
• Canonical SMILES: CNS(=O)(=O)c1cc(NCc2c[nH]c(n2)C)cc(c1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C22H25N5O3S/c1-14-24-12-20(26-14)13-25-19-9-17(10-21(11-19)31(29,30)23-2)22(28)27-18-7-6-15-4-3-5-16(15)8-18/h6-12,23,25H,3-5,13H2,1-2H3,(H,24,26)(H,27,28)
• InChIKey: VKRMLCJYXRRUJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-5-yl)-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(methylsulfamoyl)benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-5-yl)-3-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}-5-(methylsulfamoyl)benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-5-yl)-3-[(methylamino)sulfonyl]-5-{[(2-methyl-1H-imidazol-4-yl)methyl]amino}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937413
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.0523345
• LogD (pH = 7.4): 2.087287
• Log P: 2.1858408
• Molar Refractivity: 123.207 cm^3
• Polarizability: 45.86067 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.32
• LOG S: -5.9
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 6