2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one

Systemtic Name: 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Openeye Name: 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one CAS Name: 2-[[4-[3-(trifluoromethyl)phenyl]sulfonyl-1-piperazin-1-iumyl]methyl]-1H-quinazolin-4-one IUPAC Name: 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Traditional Name: 2-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]-1H-quinazolin-4-one Formula: C20H20F3N4O3S+ MolecularWeight: 453.45801

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CC2=NC(=O)C3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C20H19F3N4O3S/c21-20(22,23)14-4-3-5-15(12-14)31(29,30)27-10-8-26(9-11-27)13-18-24-17-7-2-1-6-16(17)19(28)25-18/h1-7,12H,8-11,13H2,(H,24,25,28)/p+1