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

Systemtic Name: phenyl 1-chloranyl-11-methoxy-5-methyl-8-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-(benzenesulfonyl)-1-chloro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 8-(benzenesulfonyl)-1-chloro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 8-(benzenesulfonyl)-1-chloro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-besyl-1-chloro-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C26H21ClN4O6S2 MolecularWeight: 585.05114

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C26H21ClN4O6S2/c1-31-24-17(14-22(36-2)30-23-25(27)28-16-29-26(23)31)13-20(38(32,33)19-11-7-4-8-12-19)15-21(24)39(34,35)37-18-9-5-3-6-10-18/h3-13,15-16H,14H2,1-2H3