[2-(4-nitrophenyl)-2-oxidanylidene-ethyl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: [2-(4-nitrophenyl)-2-oxidanylidene-ethyl] 4-methyl-3-piperidin-1-ylsulfonyl-benzoate Openeye Name: [2-(4-nitrophenyl)-2-oxo-ethyl] 4-methyl-3-(1-piperidylsulfonyl)benzoate CAS Name: 4-methyl-3-(1-piperidinylsulfonyl)benzoic acid [2-(4-nitrophenyl)-2-oxoethyl] ester IUPAC Name: [2-(4-nitrophenyl)-2-oxoethyl] 4-methyl-3-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-methyl-3-piperidinosulfonyl-benzoic acid [2-keto-2-(4-nitrophenyl)ethyl] ester Formula: C21H22N2O7S MolecularWeight: 446.47358

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCCCC3

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC(=O)C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)N3CCCCC3

InChI

InChI=1S/C21H22N2O7S/c1-15-5-6-17(13-20(15)31(28,29)22-11-3-2-4-12-22)21(25)30-14-19(24)16-7-9-18(10-8-16)23(26)27/h5-10,13H,2-4,11-12,14H2,1H3