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

Systemtic Name: [2-[(2-methyl-3-nitro-phenyl)amino]-2-oxidanylidene-ethyl] 4-piperidin-1-ylsulfonylbenzoate Openeye Name: [2-(2-methyl-3-nitro-anilino)-2-oxo-ethyl] 4-(1-piperidylsulfonyl)benzoate CAS Name: 4-(1-piperidinylsulfonyl)benzoic acid [2-(2-methyl-3-nitroanilino)-2-oxoethyl] ester IUPAC Name: [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-piperidinosulfonylbenzoic acid [2-keto-2-(2-methyl-3-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=C(C=C2)S(=O)(=O)N3CCCCC3

Isomeric SMILES

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

InChI

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