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

Systemtic Name: phenyl 1-chloranyl-6-ethoxy-5-methyl-8-(phenylsulfonyl)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 8-(benzenesulfonyl)-1-chloro-6-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 8-(benzenesulfonyl)-1-chloro-6-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 8-(benzenesulfonyl)-1-chloro-6-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 8-besyl-1-chloro-6-ethoxy-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C27H23ClN4O6S2 MolecularWeight: 599.07772

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CCOC1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C27H23ClN4O6S2/c1-3-37-22-16-21(39(33,34)20-12-8-5-9-13-20)14-18-15-23(40(35,36)38-19-10-6-4-7-11-19)31-24-26(28)29-17-30-27(24)32(2)25(18)22/h4-14,16-17H,3,15H2,1-2H3