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

Systemtic Name: phenyl 1-chloranyl-5-methyl-6-oxidanyl-8-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 8-(benzenesulfonyl)-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 8-(benzenesulfonyl)-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 8-(benzenesulfonyl)-1-chloro-6-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 8-besyl-1-chloro-6-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)S(=O)(=O)C5=CC=CC=C5)O

Isomeric SMILES

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

InChI

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