diphenyl 1-chloranyl-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate

Systemtic Name: diphenyl 1-chloranyl-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Openeye Name: diphenyl 1-chloro-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate CAS Name: 1-chloro-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester IUPAC Name: diphenyl 1-chloro-5-methyl-11-propan-2-ylsulfonyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonate Traditional Name: 1-chloro-11-isopropylsulfonyl-5-methyl-10H-pyrimido[4,5-b][1,4]benzodiazocine-6,8-disulfonic acid diphenyl ester Formula: C28H25ClN4O8S3 MolecularWeight: 677.1681

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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)OC4=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)OC4=CC=CC=C4)S(=O)(=O)OC5=CC=CC=C5)C

InChI

InChI=1S/C28H25ClN4O8S3/c1-18(2)42(34,35)24-15-19-14-22(43(36,37)40-20-10-6-4-7-11-20)16-23(44(38,39)41-21-12-8-5-9-13-21)26(19)33(3)28-25(32-24)27(29)30-17-31-28/h4-14,16-18H,15H2,1-3H3