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

Systemtic Name: 1-chloranyl-5-methyl-6-methylsulfanyl-8,11-bis(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine Openeye Name: 8,11-bis(benzenesulfonyl)-1-chloro-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine CAS Name: 8,11-bis(benzenesulfonyl)-1-chloro-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine IUPAC Name: 8,11-bis(benzenesulfonyl)-1-chloro-5-methyl-6-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine Traditional Name: 8,11-dibesyl-1-chloro-5-methyl-6-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine Formula: C26H21ClN4O4S3 MolecularWeight: 585.11734

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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)S(=O)(=O)C5=CC=CC=C5)SC

Isomeric SMILES

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

InChI

InChI=1S/C26H21ClN4O4S3/c1-31-24-17(13-20(15-21(24)36-2)37(32,33)18-9-5-3-6-10-18)14-22(30-23-25(27)28-16-29-26(23)31)38(34,35)19-11-7-4-8-12-19/h3-13,15-16H,14H2,1-2H3