N-{6-[2-(4,5-dicyano-1-methyl-1H-imidazol-2-yl)diazen-1-yl]-1-methyl-1,2,3,4-tetrahydroquinolin-7-yl}-1,1,1-trifluoromethanesulfonamide

• ChemBase ID: 798386
• Molecular Formular: C17H15F3N8O2S
• Molecular Mass: 452.4136096
• Monoisotopic Mass: 452.09907742
• SMILES: C(S(=O)(=O)Nc1cc2c(cc1N=Nc1n(c(c(n1)C#N)C#N)C)CCCN2C)(F)(F)F
• Canonical SMILES: N#Cc1c(C#N)nc(n1C)N=Nc1cc2CCCN(c2cc1NS(=O)(=O)C(F)(F)F)C
• InChI: InChI=1S/C17H15F3N8O2S/c1-27-5-3-4-10-6-11(12(7-14(10)27)26-31(29,30)17(18,19)20)24-25-16-23-13(8-21)15(9-22)28(16)2/h6-7,26H,3-5H2,1-2H3
• InChIKey: OACRUYJUWSOVQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{6-[2-(4,5-dicyano-1-methyl-1H-imidazol-2-yl)diazen-1-yl]-1-methyl-1,2,3,4-tetrahydroquinolin-7-yl}-1,1,1-trifluoromethanesulfonamide
• IUPAC Traditional name: N-{6-[2-(4,5-dicyano-1-methylimidazol-2-yl)diazen-1-yl]-1-methyl-3,4-dihydro-2H-quinolin-7-yl}-1,1,1-trifluoromethanesulfonamide
• Synonyms: n-(6-(2-(4,5-dicyano-1-methyl-1h-imidazol-2-yl)diazenyl)-1,2,3,4-tetrahydro-1-methyl-7-quinolinyl)-1,1,1-trifluoromethanesulfonamide

Database IDs

• CAS Number: 848080-39-7

CALCULATED PROPERTIES

• Acid pKa: 2.2880933
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 3.3185403
• LogD (pH = 7.4): 3.3177557
• Log P: 3.41
• Molar Refractivity: 108.1233 cm^3
• Polarizability: 38.277855 Å^3
• Polar Surface Area: 139.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%