ethyl (3S)-1-[2-[(2-chloranyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate

Systemtic Name: ethyl (3S)-1-[2-[(2-chloranyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl]piperidin-1-ium-3-carboxylate Openeye Name: ethyl (3S)-1-[2-[2-chloro-5-(1-piperidylsulfonyl)anilino]-2-oxo-ethyl]piperidin-1-ium-3-carboxylate CAS Name: (3S)-1-[2-[2-chloro-5-(1-piperidinylsulfonyl)anilino]-2-oxoethyl]-3-piperidin-1-iumcarboxylic acid ethyl ester IUPAC Name: ethyl (3S)-1-[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl]piperidin-1-ium-3-carboxylate Traditional Name: (3S)-1-[2-(2-chloro-5-piperidinosulfonyl-anilino)-2-keto-ethyl]piperidin-1-ium-3-carboxylic acid ethyl ester Formula: C21H31ClN3O5S+ MolecularWeight: 473.00594

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H30ClN3O5S/c1-2-30-21(27)16-7-6-10-24(14-16)15-20(26)23-19-13-17(8-9-18(19)22)31(28,29)25-11-4-3-5-12-25/h8-9,13,16H,2-7,10-12,14-15H2,1H3,(H,23,26)/p+1/t16-/m0/s1