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

Systemtic Name: ethyl (3S)-1-[(2S)-1-oxidanylidene-1-[4-(phenylsulfonyl)piperazin-1-yl]propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-2-[4-(benzenesulfonyl)piperazin-1-yl]-1-methyl-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-[4-(benzenesulfonyl)-1-piperazinyl]-1-oxopropan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-1-oxopropan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-(4-besylpiperazino)-2-keto-1-methyl-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)C(C)C(=O)N2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O5S/c1-3-29-21(26)18-8-7-11-23(16-18)17(2)20(25)22-12-14-24(15-13-22)30(27,28)19-9-5-4-6-10-19/h4-6,9-10,17-18H,3,7-8,11-16H2,1-2H3/p+1/t17-,18-/m0/s1