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

Systemtic Name: phenyl 1-chloranyl-8-methoxy-5-methyl-6-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 6-benzyl-1-chloro-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-8-methoxy-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-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 6-benzyl-1-chloro-8-methoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C27H23ClN4O4S MolecularWeight: 535.01392

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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)OC)CC5=CC=CC=C5

Isomeric SMILES

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

InChI

InChI=1S/C27H23ClN4O4S/c1-32-25-19(13-18-9-5-3-6-10-18)14-22(35-2)15-20(25)16-23(31-24-26(28)29-17-30-27(24)32)37(33,34)36-21-11-7-4-8-12-21/h3-12,14-15,17H,13,16H2,1-2H3