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

Systemtic Name: 2-methyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]phthalazin-1-one Openeye Name: 2-methyl-4-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]phthalazin-1-one CAS Name: 2-methyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]-1-phthalazinone IUPAC Name: 2-methyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phthalazin-1-one Traditional Name: 2-methyl-4-(4-tosyl-1,4-diazepane-1-carbonyl)phthalazin-1-one Formula: C22H24N4O4S MolecularWeight: 440.51536

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H24N4O4S/c1-16-8-10-17(11-9-16)31(29,30)26-13-5-12-25(14-15-26)22(28)20-18-6-3-4-7-19(18)21(27)24(2)23-20/h3-4,6-11H,5,12-15H2,1-2H3