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

Systemtic Name: ethyl (3S)-1-[2-oxidanylidene-2-[4-(phenylsulfonyl)piperazin-1-yl]ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[4-(benzenesulfonyl)-1-piperazinyl]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-[4-(benzenesulfonyl)piperazin-1-yl]-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(4-besylpiperazino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C20H30N3O5S+ MolecularWeight: 424.5343

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H29N3O5S/c1-2-28-20(25)17-7-6-10-21(15-17)16-19(24)22-11-13-23(14-12-22)29(26,27)18-8-4-3-5-9-18/h3-5,8-9,17H,2,6-7,10-16H2,1H3/p+1/t17-/m0/s1