4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]-2H-phthalazin-1-one

Systemtic Name: 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]-2H-phthalazin-1-one Openeye Name: 4-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one CAS Name: 4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]-2H-phthalazin-1-one IUPAC Name: 4-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]-2H-phthalazin-1-one Traditional Name: 4-(4-tosyl-1,4-diazepane-1-carbonyl)-2H-phthalazin-1-one 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)C(=O)C3=NNC(=O)C4=CC=CC=C43

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCCN(CC2)C(=O)C3=NNC(=O)C4=CC=CC=C43

InChI

InChI=1S/C21H22N4O4S/c1-15-7-9-16(10-8-15)30(28,29)25-12-4-11-24(13-14-25)21(27)19-17-5-2-3-6-18(17)20(26)23-22-19/h2-3,5-10H,4,11-14H2,1H3,(H,23,26)