[2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-piperidin-1-ylsulfonylbenzoate

Systemtic Name: [2-[(2-methyl-4-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 3-piperidin-1-ylsulfonylbenzoate Openeye Name: [2-(2-methyl-4-nitro-anilino)-2-oxo-ethyl] 3-(1-piperidylsulfonyl)benzoate CAS Name: 3-(1-piperidinylsulfonyl)benzoic acid [2-(2-methyl-4-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-4-nitroanilino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate Traditional Name: 3-piperidinosulfonylbenzoic acid [2-keto-2-(2-methyl-4-nitro-anilino)ethyl] ester Formula: C21H23N3O7S MolecularWeight: 461.48822

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H23N3O7S/c1-15-12-17(24(27)28)8-9-19(15)22-20(25)14-31-21(26)16-6-5-7-18(13-16)32(29,30)23-10-3-2-4-11-23/h5-9,12-13H,2-4,10-11,14H2,1H3,(H,22,25)