[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 1-(2-chloranyl-5-nitro-phenyl)sulfonylpiperidine-4-carboxylate

Systemtic Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxidanylidene-ethyl] 1-(2-chloranyl-5-nitro-phenyl)sulfonylpiperidine-4-carboxylate Openeye Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxo-ethyl] 1-(2-chloro-5-nitro-phenyl)sulfonylpiperidine-4-carboxylate CAS Name: 1-(2-chloro-5-nitrophenyl)sulfonyl-4-piperidinecarboxylic acid [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] ester IUPAC Name: [2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 1-(2-chloro-5-nitrophenyl)sulfonylpiperidine-4-carboxylate Traditional Name: 1-(2-chloro-5-nitro-phenyl)sulfonylisonipecotic acid [2-keto-2-(piperonylamino)ethyl] ester Formula: C22H22ClN3O9S MolecularWeight: 539.94278

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl

Isomeric SMILES

C1CN(CCC1C(=O)OCC(=O)NCC2=CC3=C(C=C2)OCO3)S(=O)(=O)C4=C(C=CC(=C4)[N+](=O)[O-])Cl

InChI

InChI=1S/C22H22ClN3O9S/c23-17-3-2-16(26(29)30)10-20(17)36(31,32)25-7-5-15(6-8-25)22(28)33-12-21(27)24-11-14-1-4-18-19(9-14)35-13-34-18/h1-4,9-10,15H,5-8,11-13H2,(H,24,27)