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

Systemtic Name: 2-[[4-[4-chloranyl-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C20H19ClF3N4O3S+ MolecularWeight: 487.90307

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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(=C(C=C4)Cl)C(F)(F)F

Isomeric SMILES

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

InChI

InChI=1S/C20H18ClF3N4O3S/c21-18-6-5-15(11-17(18)20(22,23)24)32(30,31)27-9-7-26(8-10-27)13-28-19(29)16-4-2-1-3-14(16)12-25-28/h1-6,11-12H,7-10,13H2/p+1