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

Systemtic Name: phenyl 1-chloranyl-11-iodanyl-5-methyl-8-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-benzyl-1-chloro-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-11-iodo-5-methyl-8-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 8-benzyl-1-chloro-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-benzyl-1-chloro-11-iodo-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C26H20ClIN4O3S MolecularWeight: 630.88447

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)I)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)I)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C26H20ClIN4O3S/c1-32-24-19(15-22(28)31-23-25(27)29-16-30-26(23)32)13-18(12-17-8-4-2-5-9-17)14-21(24)36(33,34)35-20-10-6-3-7-11-20/h2-11,13-14,16H,12,15H2,1H3