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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate CAS Name: 3-(1-azepanylsulfonyl)benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester IUPAC Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(azepan-1-ylsulfonyl)benzoate Traditional Name: 3-(azepan-1-ylsulfonyl)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:

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC=CC(=C2)C(=O)OCC3=C4C(=CC(=C3)[N+](=O)[O-])COCO4

InChI

InChI=1S/C22H24N2O8S/c25-22(31-14-18-11-19(24(26)27)10-17-13-30-15-32-21(17)18)16-6-5-7-20(12-16)33(28,29)23-8-3-1-2-4-9-23/h5-7,10-12H,1-4,8-9,13-15H2