phenyl 1-chloranyl-5-methyl-8-methylsulfanyl-11-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-methylsulfanyl-11-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-(benzenesulfonyl)-1-chloro-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 11-(benzenesulfonyl)-1-chloro-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-(benzenesulfonyl)-1-chloro-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-besyl-1-chloro-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C26H21ClN4O5S3 MolecularWeight: 601.11674

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)C4=CC=CC=C4)SC)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)C4=CC=CC=C4)SC)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C26H21ClN4O5S3/c1-31-24-17(13-19(37-2)15-21(24)39(34,35)36-18-9-5-3-6-10-18)14-22(30-23-25(27)28-16-29-26(23)31)38(32,33)20-11-7-4-8-12-20/h3-13,15-16H,14H2,1-2H3