phenyl 1-chloranyl-5-methyl-6-oxidanyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate

Systemtic Name: phenyl 1-chloranyl-5-methyl-6-oxidanyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-6-hydroxy-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-6-hydroxy-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-hydroxy-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-6-hydroxy-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C22H21ClN4O6S2 MolecularWeight: 537.00834

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)OC4=CC=CC=C4)O

InChI

InChI=1S/C22H21ClN4O6S2/c1-13(2)34(29,30)16-9-14-10-18(35(31,32)33-15-7-5-4-6-8-15)26-19-21(23)24-12-25-22(19)27(3)20(14)17(28)11-16/h4-9,11-13,28H,10H2,1-3H3