(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-(3-pyridylsulfonyl)piperidine-4-carboxylate CAS Name: 1-(3-pyridinylsulfonyl)-4-piperidinecarboxylic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 1-pyridin-3-ylsulfonylpiperidine-4-carboxylate Traditional Name: 1-(3-pyridylsulfonyl)isonipecotic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C20H21N3O8S MolecularWeight: 463.46104

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CCC1C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)C4=CN=CC=C4

Isomeric SMILES

C1CN(CCC1C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)C4=CN=CC=C4

InChI

InChI=1S/C20H21N3O8S/c24-20(14-3-6-22(7-4-14)32(27,28)18-2-1-5-21-10-18)30-12-16-9-17(23(25)26)8-15-11-29-13-31-19(15)16/h1-2,5,8-10,14H,3-4,6-7,11-13H2