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

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

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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)O)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)O)S(=O)(=O)OC4=CC=CC=C4)C

InChI

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