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

Systemtic Name: phenyl 1-chloranyl-8-ethoxy-5-methyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-benzyl-1-chloro-8-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-ethoxy-5-methyl-11-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-benzyl-1-chloro-8-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-benzyl-1-chloro-8-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C28H25ClN4O4S MolecularWeight: 549.0405

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CCOC1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C28H25ClN4O4S/c1-3-36-23-16-20-15-21(14-19-10-6-4-7-11-19)32-25-27(29)30-18-31-28(25)33(2)26(20)24(17-23)38(34,35)37-22-12-8-5-9-13-22/h4-13,16-18H,3,14-15H2,1-2H3