1-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]-3-methoxy-phenyl]ethanone

Systemtic Name: 1-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]-3-methoxy-phenyl]ethanone Openeye Name: 1-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]-3-methoxy-phenyl]ethanone CAS Name: 1-[4-[4-(1-azepanylsulfonyl)-2-nitrophenoxy]-3-methoxyphenyl]ethanone IUPAC Name: 1-[4-[4-(azepan-1-ylsulfonyl)-2-nitrophenoxy]-3-methoxyphenyl]ethanone Traditional Name: 1-[4-[4-(azepan-1-ylsulfonyl)-2-nitro-phenoxy]-3-methoxy-phenyl]ethanone Formula: C21H24N2O7S MolecularWeight: 448.48946

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H24N2O7S/c1-15(24)16-7-9-20(21(13-16)29-2)30-19-10-8-17(14-18(19)23(25)26)31(27,28)22-11-5-3-4-6-12-22/h7-10,13-14H,3-6,11-12H2,1-2H3