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

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

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

InChI

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