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

Systemtic Name: phenyl 1-chloranyl-11-fluoranyl-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-11-fluoro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-11-fluoro-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-11-fluoro-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-11-fluoro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C22H20ClFN4O5S2 MolecularWeight: 538.999403

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20ClFN4O5S2/c1-13(2)34(29,30)16-9-14-10-18(24)27-19-21(23)25-12-26-22(19)28(3)20(14)17(11-16)35(31,32)33-15-7-5-4-6-8-15/h4-9,11-13H,10H2,1-3H3