[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[(2S,6S)-2,6-dimethyl-1-piperidyl]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[(2S,6S)-2,6-dimethyl-1-piperidinyl]-2-oxoethyl] ester IUPAC Name: [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-[(2S,6S)-2,6-dimethylpiperidino]-2-keto-ethyl] ester Formula: C17H22N2O7S MolecularWeight: 398.43078

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCCC(N1C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

Isomeric SMILES

C[C@H]1CCC[C@@H](N1C(=O)COC(=O)C2=CC(=C(C=C2)S(=O)(=O)C)[N+](=O)[O-])C

InChI

InChI=1S/C17H22N2O7S/c1-11-5-4-6-12(2)18(11)16(20)10-26-17(21)13-7-8-15(27(3,24)25)14(9-13)19(22)23/h7-9,11-12H,4-6,10H2,1-3H3/t11-,12-/m0/s1