[2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 4-chloranyl-2-nitro-benzoate

Systemtic Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxidanylidene-ethyl] 4-chloranyl-2-nitro-benzoate Openeye Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxo-ethyl] 4-chloro-2-nitro-benzoate CAS Name: 4-chloro-2-nitrobenzoic acid [2-[4-(2,4-dimethylphenyl)sulfonyl-1-piperazinyl]-2-oxoethyl] ester IUPAC Name: [2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-2-oxoethyl] 4-chloro-2-nitrobenzoate Traditional Name: 4-chloro-2-nitro-benzoic acid [2-[4-(2,4-dimethylphenyl)sulfonylpiperazino]-2-keto-ethyl] ester Formula: C21H22ClN3O7S MolecularWeight: 495.93328

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])C

Isomeric SMILES

CC1=CC(=C(C=C1)S(=O)(=O)N2CCN(CC2)C(=O)COC(=O)C3=C(C=C(C=C3)Cl)[N+](=O)[O-])C

InChI

InChI=1S/C21H22ClN3O7S/c1-14-3-6-19(15(2)11-14)33(30,31)24-9-7-23(8-10-24)20(26)13-32-21(27)17-5-4-16(22)12-18(17)25(28)29/h3-6,11-12H,7-10,13H2,1-2H3