methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzoate

Systemtic Name: methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzoate Openeye Name: methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzoate CAS Name: 3-[4-(1-azepanylsulfonyl)-2-nitrophenoxy]benzoic acid methyl ester IUPAC Name: methyl 3-[4-(azepan-1-ylsulfonyl)-2-nitrophenoxy]benzoate Traditional Name: 3-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]benzoic acid methyl ester Formula: C20H22N2O7S MolecularWeight: 434.46288

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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-]

Isomeric SMILES

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

InChI

InChI=1S/C20H22N2O7S/c1-28-20(23)15-7-6-8-16(13-15)29-19-10-9-17(14-18(19)22(24)25)30(26,27)21-11-4-2-3-5-12-21/h6-10,13-14H,2-5,11-12H2,1H3