2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(4-isopropylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[(4-p-cumenylsulfonylpiperazin-1-ium-1-yl)methyl]phthalazin-1-one Formula: C22H27N4O3S+ MolecularWeight: 427.53978

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

Isomeric SMILES

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

InChI

InChI=1S/C22H26N4O3S/c1-17(2)18-7-9-20(10-8-18)30(28,29)25-13-11-24(12-14-25)16-26-22(27)21-6-4-3-5-19(21)15-23-26/h3-10,15,17H,11-14,16H2,1-2H3/p+1