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

Systemtic Name: phenyl 1-chloranyl-8-(2-hydroxyphenyl)-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Openeye Name: phenyl 1-chloro-8-(2-hydroxyphenyl)-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate CAS Name: 1-chloro-8-(2-hydroxyphenyl)-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-(2-hydroxyphenyl)-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-sulfonate Traditional Name: 1-chloro-8-(2-hydroxyphenyl)-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6-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=C3S(=O)(=O)OC4=CC=CC=C4)C5=CC=CC=C5O)C

Isomeric SMILES

CC(C)S(=O)(=O)C1=NC2=C(N=CN=C2Cl)N(C3=C(C1)C=C(C=C3S(=O)(=O)OC4=CC=CC=C4)C5=CC=CC=C5O)C

InChI

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