[2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate

Systemtic Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxidanylidene-ethyl] 4-chloranyl-3-nitro-benzoate Openeye Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxo-ethyl] 4-chloro-3-nitro-benzoate CAS Name: 4-chloro-3-nitrobenzoic acid [2-(4-methylsulfonyl-1-piperazinyl)-2-oxoethyl] ester IUPAC Name: [2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl] 4-chloro-3-nitrobenzoate Traditional Name: 4-chloro-3-nitro-benzoic acid [2-keto-2-(4-mesylpiperazino)ethyl] ester Formula: C14H16ClN3O7S MolecularWeight: 405.81074

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)N1CCN(CC1)C(=O)COC(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

InChI

InChI=1S/C14H16ClN3O7S/c1-26(23,24)17-6-4-16(5-7-17)13(19)9-25-14(20)10-2-3-11(15)12(8-10)18(21)22/h2-3,8H,4-7,9H2,1H3