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

Systemtic Name: phenyl 1-chloranyl-8-(2-hydroxyphenyl)-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Openeye Name: phenyl 1-chloro-8-(2-hydroxyphenyl)-6-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate CAS Name: 1-chloro-8-(2-hydroxyphenyl)-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonic acid phenyl ester IUPAC Name: phenyl 1-chloro-8-(2-hydroxyphenyl)-5-methyl-6-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-sulfonate Traditional Name: 1-chloro-8-(2-hydroxyphenyl)-6-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-11-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=CC(=CC2=C1N(C3=C(C(=NC=N3)Cl)N=C(C2)S(=O)(=O)OC4=CC=CC=C4)C)C5=CC=CC=C5O

Isomeric SMILES

CC(C)S(=O)(=O)C1=CC(=CC2=C1N(C3=C(C(=NC=N3)Cl)N=C(C2)S(=O)(=O)OC4=CC=CC=C4)C)C5=CC=CC=C5O

InChI

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