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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-oxidanyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 6-benzyl-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-8-hydroxy-5-methyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 6-benzyl-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 6-benzyl-1-chloro-8-hydroxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C26H21ClN4O4S MolecularWeight: 520.98734

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O)CC5=CC=CC=C5

Isomeric SMILES

CN1C2=C(C=C(C=C2CC(=NC3=C1N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O)CC5=CC=CC=C5

InChI

InChI=1S/C26H21ClN4O4S/c1-31-24-18(12-17-8-4-2-5-9-17)13-20(32)14-19(24)15-22(30-23-25(27)28-16-29-26(23)31)36(33,34)35-21-10-6-3-7-11-21/h2-11,13-14,16,32H,12,15H2,1H3