[2-[(2-chloranyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate

Systemtic Name: [2-[(2-chloranyl-5-piperidin-1-ylsulfonyl-phenyl)amino]-2-oxidanylidene-ethyl] 4-methylsulfonyl-3-nitro-benzoate Openeye Name: [2-[2-chloro-5-(1-piperidylsulfonyl)anilino]-2-oxo-ethyl] 4-methylsulfonyl-3-nitro-benzoate CAS Name: 4-methylsulfonyl-3-nitrobenzoic acid [2-[2-chloro-5-(1-piperidinylsulfonyl)anilino]-2-oxoethyl] ester IUPAC Name: [2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate Traditional Name: 4-mesyl-3-nitro-benzoic acid [2-(2-chloro-5-piperidinosulfonyl-anilino)-2-keto-ethyl] ester Formula: C21H22ClN3O9S2 MolecularWeight: 559.99708

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)Cl)[N+](=O)[O-]

Isomeric SMILES

CS(=O)(=O)C1=C(C=C(C=C1)C(=O)OCC(=O)NC2=C(C=CC(=C2)S(=O)(=O)N3CCCCC3)Cl)[N+](=O)[O-]

InChI

InChI=1S/C21H22ClN3O9S2/c1-35(30,31)19-8-5-14(11-18(19)25(28)29)21(27)34-13-20(26)23-17-12-15(6-7-16(17)22)36(32,33)24-9-3-2-4-10-24/h5-8,11-12H,2-4,9-10,13H2,1H3,(H,23,26)