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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-oxidanyl-6-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 6-(benzenesulfonyl)-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 6-(benzenesulfonyl)-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 6-(benzenesulfonyl)-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 6-besyl-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C25H19ClN4O6S2 MolecularWeight: 571.02456

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O)S(=O)(=O)C5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O)S(=O)(=O)C5=CC=CC=C5

InChI

InChI=1S/C25H19ClN4O6S2/c1-30-23-16(12-17(31)14-20(23)37(32,33)19-10-6-3-7-11-19)13-21(29-22-24(26)27-15-28-25(22)30)38(34,35)36-18-8-4-2-5-9-18/h2-12,14-15,31H,13H2,1H3