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

Systemtic Name: phenyl 11-bromanyl-1-chloranyl-5-methyl-6-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 6-(benzenesulfonyl)-11-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 6-(benzenesulfonyl)-11-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 6-(benzenesulfonyl)-11-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 6-besyl-11-bromo-1-chloro-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C25H18BrClN4O5S2 MolecularWeight: 633.92122

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H18BrClN4O5S2/c1-31-23-16(13-21(26)30-22-24(27)28-15-29-25(22)31)12-19(38(34,35)36-17-8-4-2-5-9-17)14-20(23)37(32,33)18-10-6-3-7-11-18/h2-12,14-15H,13H2,1H3