ethyl (3S)-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-oxo-2-[4-(p-tolylsulfonyl)piperazin-1-yl]ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[4-(4-methylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-keto-2-(4-tosylpiperazino)ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H32N3O5S+ MolecularWeight: 438.56088

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)N2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)C

InChI

InChI=1S/C21H31N3O5S/c1-3-29-21(26)18-5-4-10-22(15-18)16-20(25)23-11-13-24(14-12-23)30(27,28)19-8-6-17(2)7-9-19/h6-9,18H,3-5,10-16H2,1-2H3/p+1/t18-/m0/s1