[2-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate

Systemtic Name: [2-[[4-nitro-2-(trifluoromethyl)phenyl]amino]-2-oxidanylidene-ethyl] 1-methylsulfonylpiperidine-4-carboxylate Openeye Name: [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxo-ethyl] 1-methylsulfonylpiperidine-4-carboxylate CAS Name: 1-methylsulfonyl-4-piperidinecarboxylic acid [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate Traditional Name: 1-mesylisonipecotic acid [2-keto-2-[4-nitro-2-(trifluoromethyl)anilino]ethyl] ester Formula: C16H18F3N3O7S MolecularWeight: 453.39023

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F

Isomeric SMILES

CS(=O)(=O)N1CCC(CC1)C(=O)OCC(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])C(F)(F)F

InChI

InChI=1S/C16H18F3N3O7S/c1-30(27,28)21-6-4-10(5-7-21)15(24)29-9-14(23)20-13-3-2-11(22(25)26)8-12(13)16(17,18)19/h2-3,8,10H,4-7,9H2,1H3,(H,20,23)