ethyl (3S)-1-[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(3-methylsulfonylphenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-(3-methylsulfonylanilino)-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(3-methylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-keto-2-(3-mesylanilino)ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C17H25N2O5S+ MolecularWeight: 369.4558

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)CC(=O)NC2=CC(=CC=C2)S(=O)(=O)C

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)CC(=O)NC2=CC(=CC=C2)S(=O)(=O)C

InChI

InChI=1S/C17H24N2O5S/c1-3-24-17(21)13-6-5-9-19(11-13)12-16(20)18-14-7-4-8-15(10-14)25(2,22)23/h4,7-8,10,13H,3,5-6,9,11-12H2,1-2H3,(H,18,20)/p+1/t13-/m0/s1