2-(phenylmethylsulfanyl)-N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylethyl]ethanamide

Systemtic Name: 2-(phenylmethylsulfanyl)-N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylethyl]ethanamide Openeye Name: 2-benzylsulfanyl-N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylethyl]acetamide CAS Name: 2-(phenylmethylthio)-N-[2-[[4-(2-pyridin-1-iumyl)-1-piperazinyl]sulfonyl]ethyl]acetamide IUPAC Name: 2-benzylsulfanyl-N-[2-(4-pyridin-1-ium-2-ylpiperazin-1-yl)sulfonylethyl]acetamide Traditional Name: 2-(benzylthio)-N-[2-(4-pyridin-1-ium-2-ylpiperazino)sulfonylethyl]acetamide Formula: C20H27N4O3S2+ MolecularWeight: 435.58338

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCN1C2=CC=CC=[NH+]2)S(=O)(=O)CCNC(=O)CSCC3=CC=CC=C3

Isomeric SMILES

C1CN(CCN1C2=CC=CC=[NH+]2)S(=O)(=O)CCNC(=O)CSCC3=CC=CC=C3

InChI

InChI=1S/C20H26N4O3S2/c25-20(17-28-16-18-6-2-1-3-7-18)22-10-15-29(26,27)24-13-11-23(12-14-24)19-8-4-5-9-21-19/h1-9H,10-17H2,(H,22,25)/p+1