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

Systemtic Name: 2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-(4-ethoxyphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[(4-p-phenetylsulfonylpiperazin-1-ium-1-yl)methyl]phthalazin-1-one Formula: C21H25N4O4S+ MolecularWeight: 429.5126

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

Isomeric SMILES

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

InChI

InChI=1S/C21H24N4O4S/c1-2-29-18-7-9-19(10-8-18)30(27,28)24-13-11-23(12-14-24)16-25-21(26)20-6-4-3-5-17(20)15-22-25/h3-10,15H,2,11-14,16H2,1H3/p+1