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

Systemtic Name: phenyl 1-chloranyl-8-ethoxy-11-iodanyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-ethoxy-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-ethoxy-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-ethoxy-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-ethoxy-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C21H18ClIN4O4S MolecularWeight: 584.81449

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)I)S(=O)(=O)OC4=CC=CC=C4

Isomeric SMILES

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)I)S(=O)(=O)OC4=CC=CC=C4

InChI

InChI=1S/C21H18ClIN4O4S/c1-3-30-15-9-13-10-17(23)26-18-20(22)24-12-25-21(18)27(2)19(13)16(11-15)32(28,29)31-14-7-5-4-6-8-14/h4-9,11-12H,3,10H2,1-2H3