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

Systemtic Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate Openeye Name: (6-nitro-4H-1,3-benzodioxin-8-yl)methyl 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoate CAS Name: 3-(1-azepanylsulfonyl)-4-methoxybenzoic 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)-4-methoxybenzoate Traditional Name: 3-(azepan-1-ylsulfonyl)-4-methoxy-benzoic acid (6-nitro-4H-1,3-benzodioxin-8-yl)methyl ester Formula: C23H26N2O9S MolecularWeight: 506.52554

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)N4CCCCCC4

Isomeric SMILES

COC1=C(C=C(C=C1)C(=O)OCC2=C3C(=CC(=C2)[N+](=O)[O-])COCO3)S(=O)(=O)N4CCCCCC4

InChI

InChI=1S/C23H26N2O9S/c1-31-20-7-6-16(12-21(20)35(29,30)24-8-4-2-3-5-9-24)23(26)33-14-18-11-19(25(27)28)10-17-13-32-15-34-22(17)18/h6-7,10-12H,2-5,8-9,13-15H2,1H3