[4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl] 4-methylbenzenesulfonate

Systemtic Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl] 4-methylbenzenesulfonate Openeye Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[[4-(2-pyrimidinyl)-1-piperazinyl]sulfonyl]phenyl] ester IUPAC Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[4-(2-pyrimidyl)piperazino]sulfonylphenyl] ester Formula: C21H22N4O5S2 MolecularWeight: 474.55318

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H22N4O5S2/c1-17-3-7-20(8-4-17)32(28,29)30-18-5-9-19(10-6-18)31(26,27)25-15-13-24(14-16-25)21-22-11-2-12-23-21/h2-12H,13-16H2,1H3