ethyl 4-[(2R)-1-oxidanylidene-1-[(2-phenylsulfanylphenyl)amino]propan-2-yl]piperazin-4-ium-1-carboxylate

Systemtic Name: ethyl 4-[(2R)-1-oxidanylidene-1-[(2-phenylsulfanylphenyl)amino]propan-2-yl]piperazin-4-ium-1-carboxylate Openeye Name: ethyl 4-[(1R)-1-methyl-2-oxo-2-(2-phenylsulfanylanilino)ethyl]piperazin-4-ium-1-carboxylate CAS Name: 4-[(2R)-1-oxo-1-[2-(phenylthio)anilino]propan-2-yl]-1-piperazin-4-iumcarboxylic acid ethyl ester IUPAC Name: ethyl 4-[(2R)-1-oxo-1-(2-phenylsulfanylanilino)propan-2-yl]piperazin-4-ium-1-carboxylate Traditional Name: 4-[(1R)-2-keto-1-methyl-2-[2-(phenylthio)anilino]ethyl]piperazin-4-ium-1-carboxylic acid ethyl ester Formula: C22H28N3O3S+ MolecularWeight: 414.54102

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)N1CC[NH+](CC1)C(C)C(=O)NC2=CC=CC=C2SC3=CC=CC=C3

Isomeric SMILES

CCOC(=O)N1CC[NH+](CC1)[C@H](C)C(=O)NC2=CC=CC=C2SC3=CC=CC=C3

InChI

InChI=1S/C22H27N3O3S/c1-3-28-22(27)25-15-13-24(14-16-25)17(2)21(26)23-19-11-7-8-12-20(19)29-18-9-5-4-6-10-18/h4-12,17H,3,13-16H2,1-2H3,(H,23,26)/p+1/t17-/m1/s1