1-[4-[4-[2-(4-methylphenyl)sulfanylethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone

Systemtic Name: 1-[4-[4-[2-(4-methylphenyl)sulfanylethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Openeye Name: 1-[4-[4-[2-(p-tolylsulfanyl)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone CAS Name: 1-[4-[[4-[2-[(4-methylphenyl)thio]ethyl]-1-piperazin-4-iumyl]sulfonyl]phenyl]ethanone IUPAC Name: 1-[4-[4-[2-(4-methylphenyl)sulfanylethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Traditional Name: 1-[4-[4-[2-(p-tolylthio)ethyl]piperazin-4-ium-1-yl]sulfonylphenyl]ethanone Formula: C21H27N2O3S2+ MolecularWeight: 419.58068

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)SCC[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)C

Isomeric SMILES

CC1=CC=C(C=C1)SCC[NH+]2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C(=O)C

InChI

InChI=1S/C21H26N2O3S2/c1-17-3-7-20(8-4-17)27-16-15-22-11-13-23(14-12-22)28(25,26)21-9-5-19(6-10-21)18(2)24/h3-10H,11-16H2,1-2H3/p+1