7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-nitro-2,1,3-benzoxadiazole

Systemtic Name: 7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-nitro-2,1,3-benzoxadiazole Openeye Name: 4-nitro-7-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]-2,1,3-benzoxadiazole CAS Name: 7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-nitro-2,1,3-benzoxadiazole IUPAC Name: 7-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-4-nitro-2,1,3-benzoxadiazole Traditional Name: 4-nitro-7-(4-tosyl-1,4-diazepan-1-yl)benzofurazan Formula: C18H19N5O5S MolecularWeight: 417.43896

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=CC=C(C4=NON=C34)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=CC=C(C4=NON=C34)[N+](=O)[O-]

InChI

InChI=1S/C18H19N5O5S/c1-13-3-5-14(6-4-13)29(26,27)22-10-2-9-21(11-12-22)15-7-8-16(23(24)25)18-17(15)19-28-20-18/h3-8H,2,9-12H2,1H3