(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-[4-(1-piperidylsulfonyl)phenyl]propanoate CAS Name: 3-[4-(1-piperidinylsulfonyl)phenyl]propanoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate Traditional Name: 3-(4-piperidinosulfonylphenyl)propionic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C23H26N2O8S MolecularWeight: 490.52614

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CCC(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C23H26N2O8S/c26-22(32-15-19-13-20(25(27)28)12-18-14-31-16-33-23(18)19)9-6-17-4-7-21(8-5-17)34(29,30)24-10-2-1-3-11-24/h4-5,7-8,12-13H,1-3,6,9-11,14-16H2