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

Systemtic Name: phenyl 11-bromanyl-1-chloranyl-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-bromo-1-chloro-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 11-bromo-1-chloro-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-bromo-1-chloro-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-bromo-1-chloro-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C20H16BrClN4O4S MolecularWeight: 523.78744

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H16BrClN4O4S/c1-26-18-12(9-16(21)25-17-19(22)23-11-24-20(17)26)8-14(29-2)10-15(18)31(27,28)30-13-6-4-3-5-7-13/h3-8,10-11H,9H2,1-2H3