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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-methylsulfanyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-6-isopropylsulfonyl-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-5-methyl-8-(methylthio)-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-5-methyl-8-methylsulfanyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-6-isopropylsulfonyl-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C23H23ClN4O5S3 MolecularWeight: 567.10052

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Descriptors Computed from Structure

Canonical SMILES:

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

InChI

InChI=1S/C23H23ClN4O5S3/c1-14(2)35(29,30)18-12-17(34-4)10-15-11-19(36(31,32)33-16-8-6-5-7-9-16)27-20-22(24)25-13-26-23(20)28(3)21(15)18/h5-10,12-14H,11H2,1-4H3