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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

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