[4-[(2-methylphenyl)methylsulfonyl]-3-nitro-phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone

Systemtic Name: [4-[(2-methylphenyl)methylsulfonyl]-3-nitro-phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone Openeye Name: (4-methylpiperazin-4-ium-1-yl)-[3-nitro-4-(o-tolylmethylsulfonyl)phenyl]methanone CAS Name: [4-[(2-methylphenyl)methylsulfonyl]-3-nitrophenyl]-(4-methyl-1-piperazin-4-iumyl)methanone IUPAC Name: [4-[(2-methylphenyl)methylsulfonyl]-3-nitrophenyl]-(4-methylpiperazin-4-ium-1-yl)methanone Traditional Name: [4-(2-methylbenzyl)sulfonyl-3-nitro-phenyl]-(4-methylpiperazin-4-ium-1-yl)methanone Formula: C20H24N3O5S+ MolecularWeight: 418.48666

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1CS(=O)(=O)C2=C(C=C(C=C2)C(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=CC=C1CS(=O)(=O)C2=C(C=C(C=C2)C(=O)N3CC[NH+](CC3)C)[N+](=O)[O-]

InChI

InChI=1S/C20H23N3O5S/c1-15-5-3-4-6-17(15)14-29(27,28)19-8-7-16(13-18(19)23(25)26)20(24)22-11-9-21(2)10-12-22/h3-8,13H,9-12,14H2,1-2H3/p+1