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

• ChemBase ID: 737784
• Molecular Formular: C24H29N5O3S
• Molecular Mass: 467.58376
• Monoisotopic Mass: 467.19911081
• SMILES: S(=O)(=O)(c1cc(C(=O)Nc2cc3c(cc2)CCC3)cc(c1)NCc1[nH]c(nc1C)CC)NC
• Canonical SMILES: CCc1[nH]c(c(n1)C)CNc1cc(cc(c1)S(=O)(=O)NC)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C24H29N5O3S/c1-4-23-27-15(2)22(29-23)14-26-20-11-18(12-21(13-20)33(31,32)25-3)24(30)28-19-9-8-16-6-5-7-17(16)10-19/h8-13,25-26H,4-7,14H2,1-3H3,(H,27,29)(H,28,30)
• InChIKey: XFAHMNQUCIKGOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.937748
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.6752015
• LogD (pH = 7.4): 2.7394574
• Log P: 2.856276
• Molar Refractivity: 132.8251 cm^3
• Polarizability: 49.460255 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 4
• Log P: 2.91
• LOG S: -6.7
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 6