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

Systemtic Name: ethyl (3S)-1-[(2S)-1-oxidanylidene-1-[(4-piperidin-1-ylsulfonylphenyl)amino]propan-2-yl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[(1S)-1-methyl-2-oxo-2-[4-(1-piperidylsulfonyl)anilino]ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[(2S)-1-oxo-1-[4-(1-piperidinylsulfonyl)anilino]propan-2-yl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[(2S)-1-oxo-1-(4-piperidin-1-ylsulfonylanilino)propan-2-yl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[(1S)-2-keto-1-methyl-2-(4-piperidinosulfonylanilino)ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C22H34N3O5S+ MolecularWeight: 452.58746

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Descriptors Computed from Structure

Canonical SMILES:

CCOC(=O)C1CCC[NH+](C1)C(C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3

Isomeric SMILES

CCOC(=O)[C@H]1CCC[NH+](C1)[C@@H](C)C(=O)NC2=CC=C(C=C2)S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C22H33N3O5S/c1-3-30-22(27)18-8-7-13-24(16-18)17(2)21(26)23-19-9-11-20(12-10-19)31(28,29)25-14-5-4-6-15-25/h9-12,17-18H,3-8,13-16H2,1-2H3,(H,23,26)/p+1/t17-,18-/m0/s1