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

Systemtic Name: phenyl 1-chloranyl-11-ethoxy-5-methyl-8-(phenylmethyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-benzyl-1-chloro-11-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-11-ethoxy-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-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-benzyl-1-chloro-11-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=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

Isomeric SMILES

CCOC1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)CC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

InChI

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