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

Systemtic Name: phenyl 1-chloranyl-5-methyl-8-(phenylsulfonyl)-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 8-(benzenesulfonyl)-1-chloro-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 8-(benzenesulfonyl)-1-chloro-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 8-(benzenesulfonyl)-1-chloro-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 8-besyl-1-chloro-11-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=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C=C(C=C3C1)S(=O)(=O)C4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

InChI

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