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

Systemtic Name: 2-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]carbonyl]phthalazin-1-one Openeye Name: 2-ethyl-4-[4-(p-tolylsulfonyl)-1,4-diazepane-1-carbonyl]phthalazin-1-one CAS Name: 2-ethyl-4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-oxomethyl]-1-phthalazinone IUPAC Name: 2-ethyl-4-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phthalazin-1-one Traditional Name: 2-ethyl-4-(4-tosyl-1,4-diazepane-1-carbonyl)phthalazin-1-one Formula: C23H26N4O4S MolecularWeight: 454.54194

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

Isomeric SMILES

CCN1C(=O)C2=CC=CC=C2C(=N1)C(=O)N3CCCN(CC3)S(=O)(=O)C4=CC=C(C=C4)C

InChI

InChI=1S/C23H26N4O4S/c1-3-27-22(28)20-8-5-4-7-19(20)21(24-27)23(29)25-13-6-14-26(16-15-25)32(30,31)18-11-9-17(2)10-12-18/h4-5,7-12H,3,6,13-16H2,1-2H3