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

Systemtic Name: phenyl 1-chloranyl-6-ethoxy-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 1-chloro-6-ethoxy-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 1-chloro-6-ethoxy-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-ethoxy-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 1-chloro-6-ethoxy-11-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C22H21ClN4O5S MolecularWeight: 488.94394

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C2C(=CC(=C1)S(=O)(=O)OC3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)OC

Isomeric SMILES

CCOC1=C2C(=CC(=C1)S(=O)(=O)OC3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)OC

InChI

InChI=1S/C22H21ClN4O5S/c1-4-31-17-12-16(33(28,29)32-15-8-6-5-7-9-15)10-14-11-18(30-3)26-19-21(23)24-13-25-22(19)27(2)20(14)17/h5-10,12-13H,4,11H2,1-3H3