methyl 1-[2-oxidanylidene-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]ethyl]piperidin-1-ium-4-carboxylate

Systemtic Name: methyl 1-[2-oxidanylidene-2-[4-(phenylmethyl)sulfonylpiperazin-1-yl]ethyl]piperidin-1-ium-4-carboxylate Openeye Name: methyl 1-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxo-ethyl]piperidin-1-ium-4-carboxylate CAS Name: 1-[2-oxo-2-[4-(phenylmethyl)sulfonyl-1-piperazinyl]ethyl]-4-piperidin-1-iumcarboxylic acid methyl ester IUPAC Name: methyl 1-[2-(4-benzylsulfonylpiperazin-1-yl)-2-oxoethyl]piperidin-1-ium-4-carboxylate Traditional Name: 1-[2-(4-benzylsulfonylpiperazino)-2-keto-ethyl]piperidin-1-ium-4-carboxylic acid methyl ester Formula: C20H30N3O5S+ MolecularWeight: 424.5343

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

Isomeric SMILES

COC(=O)C1CC[NH+](CC1)CC(=O)N2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3

InChI

InChI=1S/C20H29N3O5S/c1-28-20(25)18-7-9-21(10-8-18)15-19(24)22-11-13-23(14-12-22)29(26,27)16-17-5-3-2-4-6-17/h2-6,18H,7-16H2,1H3/p+1