[2-oxidanylidene-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-nitro-benzoate

Systemtic Name: [2-oxidanylidene-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-nitro-benzoate Openeye Name: [2-oxo-2-[4-(1-piperidylsulfonyl)phenyl]ethyl] 3-methyl-4-nitro-benzoate CAS Name: 3-methyl-4-nitrobenzoic acid [2-oxo-2-[4-(1-piperidinylsulfonyl)phenyl]ethyl] ester IUPAC Name: [2-oxo-2-(4-piperidin-1-ylsulfonylphenyl)ethyl] 3-methyl-4-nitrobenzoate Traditional Name: 3-methyl-4-nitro-benzoic acid [2-keto-2-(4-piperidinosulfonylphenyl)ethyl] ester Formula: C21H22N2O7S MolecularWeight: 446.47358

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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