N-(2,3-dihydro-1H-inden-2-yl)-3-[(2-methylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide

• ChemBase ID: 776686
• Molecular Formular: C23H31N3O3S
• Molecular Mass: 429.57554
• Monoisotopic Mass: 429.20861287
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2Cc3c(C2)cccc3)cc(c1)NCC(C)C)NC(C)C
• Canonical SMILES: CC(CNc1cc(cc(c1)S(=O)(=O)NC(C)C)C(=O)NC1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C23H31N3O3S/c1-15(2)14-24-20-11-19(12-22(13-20)30(28,29)26-16(3)4)23(27)25-21-9-17-7-5-6-8-18(17)10-21/h5-8,11-13,15-16,21,24,26H,9-10,14H2,1-4H3,(H,25,27)
• InChIKey: KADBAUQLJZMIBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1H-inden-2-yl)-3-[(2-methylpropyl)amino]-5-[(propan-2-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-(2,3-dihydro-1H-inden-2-yl)-3-(isopropylsulfamoyl)-5-[(2-methylpropyl)amino]benzamide
• Synonyms: N-(2,3-dihydro-1H-inden-2-yl)-3-(isobutylamino)-5-[(isopropylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.941865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.478965
• LogD (pH = 7.4): 3.4794004
• Log P: 3.480523
• Molar Refractivity: 122.5405 cm^3
• Polarizability: 46.848755 Å^3
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 4.09
• LOG S: -6.29
• Polar Surface Area: 87.3 Å^2
• Rotatable Bonds: 5