ethyl 4-[2-(4-methylsulfonylphenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[2-(4-methylsulfonylphenyl)-2-oxidanylidene-ethyl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[2-(4-methylsulfonylphenyl)-2-oxo-ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[2-(4-methylsulfonylphenyl)-2-oxoethyl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[2-(4-methylsulfonylphenyl)-2-oxoethyl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[2-keto-2-(4-mesylphenyl)ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C16H23N2O5S+ MolecularWeight: 355.42922

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)CC(=O)C2=CC=C(C=C2)S(=O)(=O)C

InChI

InChI=1S/C16H22N2O5S/c1-3-23-16(20)18-10-8-17(9-11-18)12-15(19)13-4-6-14(7-5-13)24(2,21)22/h4-7H,3,8-12H2,1-2H3/p+1