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

Systemtic Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl] 4-methylbenzenesulfonate Openeye Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [4-[4-(2-pyrimidinyl)-1-piperazinyl]cyclohexyl] ester IUPAC Name: [4-(4-pyrimidin-2-ylpiperazin-1-yl)cyclohexyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [4-[4-(2-pyrimidyl)piperazino]cyclohexyl] ester Formula: C21H28N4O3S MolecularWeight: 416.53702

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OC2CCC(CC2)N3CCN(CC3)C4=NC=CC=N4

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2CCC(CC2)N3CCN(CC3)C4=NC=CC=N4

InChI

InChI=1S/C21H28N4O3S/c1-17-3-9-20(10-4-17)29(26,27)28-19-7-5-18(6-8-19)24-13-15-25(16-14-24)21-22-11-2-12-23-21/h2-4,9-12,18-19H,5-8,13-16H2,1H3