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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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