[4-(4-pyrimidin-2-ylpiperazin-1-yl)carbonylphenyl] 2,5-dimethylbenzenesulfonate

Systemtic Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)carbonylphenyl] 2,5-dimethylbenzenesulfonate Openeye Name: [4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl] 2,5-dimethylbenzenesulfonate CAS Name: 2,5-dimethylbenzenesulfonic acid [4-[oxo-[4-(2-pyrimidinyl)-1-piperazinyl]methyl]phenyl] ester IUPAC Name: [4-(4-pyrimidin-2-ylpiperazine-1-carbonyl)phenyl] 2,5-dimethylbenzenesulfonate Traditional Name: 2,5-dimethylbenzenesulfonic acid [4-[4-(2-pyrimidyl)piperazine-1-carbonyl]phenyl] ester Formula: C23H24N4O4S MolecularWeight: 452.52606

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC(=C(C=C1)C)S(=O)(=O)OC2=CC=C(C=C2)C(=O)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C23H24N4O4S/c1-17-4-5-18(2)21(16-17)32(29,30)31-20-8-6-19(7-9-20)22(28)26-12-14-27(15-13-26)23-24-10-3-11-25-23/h3-11,16H,12-15H2,1-2H3