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

Systemtic Name: phenyl 8-bromanyl-1-chloranyl-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 8-bromo-1-chloro-6-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 8-bromo-1-chloro-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 8-bromo-1-chloro-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 8-bromo-1-chloro-6-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C22H20BrClN4O5S2 MolecularWeight: 599.905

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H20BrClN4O5S2/c1-13(2)34(29,30)17-11-15(23)9-14-10-18(35(31,32)33-16-7-5-4-6-8-16)27-19-21(24)25-12-26-22(19)28(3)20(14)17/h4-9,11-13H,10H2,1-3H3