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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-(phenylsulfonyl)-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 8-(benzenesulfonyl)-1-chloro-6-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 8-(benzenesulfonyl)-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-(benzenesulfonyl)-1-chloro-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 8-besyl-1-chloro-6-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester Formula: C28H25ClN4O7S3 MolecularWeight: 661.1687

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CC(C)S(=O)(=O)C1=C2C(=CC(=C1)S(=O)(=O)C3=CC=CC=C3)CC(=NC4=C(N2C)N=CN=C4Cl)S(=O)(=O)OC5=CC=CC=C5

InChI

InChI=1S/C28H25ClN4O7S3/c1-18(2)41(34,35)23-16-22(42(36,37)21-12-8-5-9-13-21)14-19-15-24(43(38,39)40-20-10-6-4-7-11-20)32-25-27(29)30-17-31-28(25)33(3)26(19)23/h4-14,16-18H,15H2,1-3H3