[3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-propyl] 4-methylbenzenesulfonate

Systemtic Name: [3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-propyl] 4-methylbenzenesulfonate Openeye Name: [3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethyl-propyl] 4-methylbenzenesulfonate CAS Name: 4-methylbenzenesulfonic acid [3-[4-(2-methoxyphenyl)-1-piperazinyl]-2,2-dimethylpropyl] ester IUPAC Name: [3-[4-(2-methoxyphenyl)piperazin-1-yl]-2,2-dimethylpropyl] 4-methylbenzenesulfonate Traditional Name: 4-methylbenzenesulfonic acid [3-[4-(2-methoxyphenyl)piperazino]-2,2-dimethyl-propyl] ester Formula: C23H32N2O4S MolecularWeight: 432.57618

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)CN2CCN(CC2)C3=CC=CC=C3OC

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)OCC(C)(C)CN2CCN(CC2)C3=CC=CC=C3OC

InChI

InChI=1S/C23H32N2O4S/c1-19-9-11-20(12-10-19)30(26,27)29-18-23(2,3)17-24-13-15-25(16-14-24)21-7-5-6-8-22(21)28-4/h5-12H,13-18H2,1-4H3