1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium

Systemtic Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium Openeye Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium CAS Name: 1-[[4-(methylthio)phenyl]methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium IUPAC Name: 1-[(4-methylsulfanylphenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium Traditional Name: 1-[4-(methylthio)benzyl]-4-(2-nitrophenyl)sulfonyl-piperazin-1-ium Formula: C18H22N3O4S2+ MolecularWeight: 408.51498

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Descriptors Computed from Structure

Canonical SMILES:

CSC1=CC=C(C=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

Isomeric SMILES

CSC1=CC=C(C=C1)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3[N+](=O)[O-]

InChI

InChI=1S/C18H21N3O4S2/c1-26-16-8-6-15(7-9-16)14-19-10-12-20(13-11-19)27(24,25)18-5-3-2-4-17(18)21(22)23/h2-9H,10-14H2,1H3/p+1