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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-methylsulfanyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-11-isopropylsulfonyl-5-methyl-8-methylsulfanyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-5-methyl-8-(methylthio)-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-5-methyl-8-methylsulfanyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-11-isopropylsulfonyl-5-methyl-8-(methylthio)-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-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=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)SC)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)SC)S(=O)(=O)OC4=CC=CC=C4)C

InChI

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