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

Systemtic Name: phenyl 1-chloranyl-8,11-diethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8,11-diethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8,11-diethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8,11-diethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8,11-diethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C23H23ClN4O5S MolecularWeight: 502.97052

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)OCC)S(=O)(=O)OC4=CC=CC=C4)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)OCC)S(=O)(=O)OC4=CC=CC=C4)C

InChI

InChI=1S/C23H23ClN4O5S/c1-4-31-17-11-15-12-19(32-5-2)27-20-22(24)25-14-26-23(20)28(3)21(15)18(13-17)34(29,30)33-16-9-7-6-8-10-16/h6-11,13-14H,4-5,12H2,1-3H3