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

Systemtic Name: phenyl 8-bromanyl-1-chloranyl-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-bromo-1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 8-bromo-1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 8-bromo-1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-bromo-1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C21H18BrClN4O4S MolecularWeight: 537.81402

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H18BrClN4O4S/c1-3-30-17-10-13-9-14(22)11-16(32(28,29)31-15-7-5-4-6-8-15)19(13)27(2)21-18(26-17)20(23)24-12-25-21/h4-9,11-12H,3,10H2,1-2H3