9-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione

Systemtic Name: 9-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione Openeye Name: 9-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-dimethyl-purine-2,6-dione CAS Name: 9-[[4-(2-chlorophenyl)sulfonyl-1-piperazinyl]methyl]-1,3-dimethylpurine-2,6-dione IUPAC Name: 9-[[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione Traditional Name: 9-[[4-(2-chlorophenyl)sulfonylpiperazino]methyl]-1,3-dimethyl-xanthine Formula: C18H21ClN6O4S MolecularWeight: 452.91514

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Descriptors Computed from Structure

Canonical SMILES:

CN1C2=C(C(=O)N(C1=O)C)N=CN2CN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4Cl

Isomeric SMILES

CN1C2=C(C(=O)N(C1=O)C)N=CN2CN3CCN(CC3)S(=O)(=O)C4=CC=CC=C4Cl

InChI

InChI=1S/C18H21ClN6O4S/c1-21-16-15(17(26)22(2)18(21)27)20-11-24(16)12-23-7-9-25(10-8-23)30(28,29)14-6-4-3-5-13(14)19/h3-6,11H,7-10,12H2,1-2H3