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

Systemtic Name: phenyl 1-chloranyl-8-iodanyl-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-iodo-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-iodo-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-iodo-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-iodo-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester Formula: C22H20ClIN4O5S2 MolecularWeight: 646.90547

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)I)S(=O)(=O)OC4=CC=CC=C4)C

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)I)S(=O)(=O)OC4=CC=CC=C4)C

InChI

InChI=1S/C22H20ClIN4O5S2/c1-13(2)34(29,30)18-10-14-9-15(24)11-17(35(31,32)33-16-7-5-4-6-8-16)20(14)28(3)22-19(27-18)21(23)25-12-26-22/h4-9,11-13H,10H2,1-3H3