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

Systemtic Name: phenyl 1-chloranyl-6-(2-hydroxyphenyl)-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Openeye Name: phenyl 1-chloro-6-(2-hydroxyphenyl)-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate CAS Name: 1-chloro-6-(2-hydroxyphenyl)-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-6-(2-hydroxyphenyl)-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonate Traditional Name: 1-chloro-6-(2-hydroxyphenyl)-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-8-sulfonic acid phenyl ester Formula: C28H25ClN4O6S2 MolecularWeight: 613.1043

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C1)C=C(C=C3C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5)C

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C1)C=C(C=C3C4=CC=CC=C4O)S(=O)(=O)OC5=CC=CC=C5)C

InChI

InChI=1S/C28H25ClN4O6S2/c1-17(2)40(35,36)24-14-18-13-20(41(37,38)39-19-9-5-4-6-10-19)15-22(21-11-7-8-12-23(21)34)26(18)33(3)28-25(32-24)27(29)30-16-31-28/h4-13,15-17,34H,14H2,1-3H3