5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-8-nitro-isoquinoline

Systemtic Name: 5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-8-nitro-isoquinoline Openeye Name: 8-nitro-5-[4-(p-tolylsulfonyl)-1,4-diazepan-1-yl]isoquinoline CAS Name: 5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-8-nitroisoquinoline IUPAC Name: 5-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-8-nitroisoquinoline Traditional Name: 8-nitro-5-(4-tosyl-1,4-diazepan-1-yl)isoquinoline Formula: C21H22N4O4S MolecularWeight: 426.48878

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C3=C4C=CN=CC4=C(C=C3)[N+](=O)[O-]

InChI

InChI=1S/C21H22N4O4S/c1-16-3-5-17(6-4-16)30(28,29)24-12-2-11-23(13-14-24)20-7-8-21(25(26)27)19-15-22-10-9-18(19)20/h3-10,15H,2,11-14H2,1H3