dimethyl 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzene-1,3-dicarboxylate

Systemtic Name: dimethyl 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzene-1,3-dicarboxylate Openeye Name: dimethyl 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzene-1,3-dicarboxylate CAS Name: 5-[4-(1-azepanylsulfonyl)-2-nitrophenoxy]benzene-1,3-dicarboxylic acid dimethyl ester IUPAC Name: dimethyl 5-[4-(azepan-1-ylsulfonyl)-2-nitrophenoxy]benzene-1,3-dicarboxylate Traditional Name: 5-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzene-1,3-dicarboxylic acid dimethyl ester Formula: C22H24N2O9S MolecularWeight: 492.49896

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])C(=O)OC

Isomeric SMILES

COC(=O)C1=CC(=CC(=C1)OC2=C(C=C(C=C2)S(=O)(=O)N3CCCCCC3)[N+](=O)[O-])C(=O)OC

InChI

InChI=1S/C22H24N2O9S/c1-31-21(25)15-11-16(22(26)32-2)13-17(12-15)33-20-8-7-18(14-19(20)24(27)28)34(29,30)23-9-5-3-4-6-10-23/h7-8,11-14H,3-6,9-10H2,1-2H3