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

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

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

Isomeric SMILES

C1CN(CC[NH+]1CN2C(=O)C3=CC=CC=C3C=N2)S(=O)(=O)C4=CC=CC(=C4)C(F)(F)F

InChI

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