1-[(4-methoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepane

Systemtic Name: 1-[(4-methoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepane Openeye Name: 1-[(4-methoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitro-phenyl)-1,4-diazepane CAS Name: 1-[(4-methoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane IUPAC Name: 1-[(4-methoxyphenyl)methyl]-4-(4-methylsulfonyl-2-nitrophenyl)-1,4-diazepane Traditional Name: 1-(4-mesyl-2-nitro-phenyl)-4-p-anisyl-1,4-diazepane Formula: C20H25N3O5S MolecularWeight: 419.4946

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)CN2CCCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

Isomeric SMILES

COC1=CC=C(C=C1)CN2CCCN(CC2)C3=C(C=C(C=C3)S(=O)(=O)C)[N+](=O)[O-]

InChI

InChI=1S/C20H25N3O5S/c1-28-17-6-4-16(5-7-17)15-21-10-3-11-22(13-12-21)19-9-8-18(29(2,26)27)14-20(19)23(24)25/h4-9,14H,3,10-13,15H2,1-2H3