2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one

Systemtic Name: 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Openeye Name: 2-[[4-(3,5-dimethylisoxazol-4-yl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one CAS Name: 2-[[4-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-1-piperazin-1-iumyl]methyl]-1-phthalazinone IUPAC Name: 2-[[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-ium-1-yl]methyl]phthalazin-1-one Traditional Name: 2-[[4-(3,5-dimethylisoxazol-4-yl)sulfonylpiperazin-1-ium-1-yl]methyl]phthalazin-1-one Formula: C18H22N5O4S+ MolecularWeight: 404.46338

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C(=NO1)C)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

Isomeric SMILES

CC1=C(C(=NO1)C)S(=O)(=O)N2CC[NH+](CC2)CN3C(=O)C4=CC=CC=C4C=N3

InChI

InChI=1S/C18H21N5O4S/c1-13-17(14(2)27-20-13)28(25,26)22-9-7-21(8-10-22)12-23-18(24)16-6-4-3-5-15(16)11-19-23/h3-6,11H,7-10,12H2,1-2H3/p+1