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

Systemtic Name: phenyl 1-chloranyl-5-methyl-11-(phenylsulfonyl)-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 11-(benzenesulfonyl)-1-chloro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 11-(benzenesulfonyl)-1-chloro-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 11-(benzenesulfonyl)-1-chloro-5-methyl-8-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 11-besyl-1-chloro-8-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-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=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=C2C(=C1)CC(=NC3=C(N2C)N=CN=C3Cl)S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5

InChI

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