(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-piperidin-1-ylsulfonyl-benzoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-piperidin-1-ylsulfonyl-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-(1-piperidylsulfonyl)benzoate CAS Name: 4-methyl-3-(1-piperidinylsulfonyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 4-methyl-3-piperidin-1-ylsulfonylbenzoate Traditional Name: 4-methyl-3-piperidinosulfonyl-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C22H24N2O8S MolecularWeight: 476.49956

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)N4CCCCC4

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)N4CCCCC4

InChI

InChI=1S/C22H24N2O8S/c1-15-5-6-16(11-20(15)33(28,29)23-7-3-2-4-8-23)22(25)31-13-18-10-19(24(26)27)9-17-12-30-14-32-21(17)18/h5-6,9-11H,2-4,7-8,12-14H2,1H3