phenyl 1-chloranyl-5-methyl-11-oxidanylidene-6-propan-2-ylsulfonyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate

Systemtic Name: phenyl 1-chloranyl-5-methyl-11-oxidanylidene-6-propan-2-ylsulfonyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 1-chloro-6-isopropylsulfonyl-5-methyl-11-oxo-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 1-chloro-5-methyl-11-oxo-6-propan-2-ylsulfonyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-5-methyl-11-oxo-6-propan-2-ylsulfonyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 1-chloro-6-isopropylsulfonyl-11-keto-5-methyl-10,12-dihydropyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C22H21ClN4O6S2 MolecularWeight: 537.00834

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=C2C(=CC(=C1)S(=O)(=O)OC3=CC=CC=C3)CC(=O)NC4=C(N2C)N=CN=C4Cl

Isomeric SMILES

CC(C)S(=O)(=O)C1=C2C(=CC(=C1)S(=O)(=O)OC3=CC=CC=C3)CC(=O)NC4=C(N2C)N=CN=C4Cl

InChI

InChI=1S/C22H21ClN4O6S2/c1-13(2)34(29,30)17-11-16(35(31,32)33-15-7-5-4-6-8-15)9-14-10-18(28)26-19-21(23)24-12-25-22(19)27(3)20(14)17/h4-9,11-13H,10H2,1-3H3,(H,26,28)