[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 2-methylbenzenesulfonate

Systemtic Name: [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 2-methylbenzenesulfonate Openeye Name: [3-methyl-5-[2-(4-pyridylamino)ethoxy]phenyl] 2-methylbenzenesulfonate CAS Name: 2-methylbenzenesulfonic acid [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] ester IUPAC Name: [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 2-methylbenzenesulfonate Traditional Name: 2-methylbenzenesulfonic acid [3-methyl-5-[2-(4-pyridylamino)ethoxy]phenyl] ester Formula: C21H22N2O4S MolecularWeight: 398.47538

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=CC=C1S(=O)(=O)OC2=CC(=CC(=C2)OCCNC3=CC=NC=C3)C

Isomeric SMILES

CC1=CC=CC=C1S(=O)(=O)OC2=CC(=CC(=C2)OCCNC3=CC=NC=C3)C

InChI

InChI=1S/C21H22N2O4S/c1-16-13-19(26-12-11-23-18-7-9-22-10-8-18)15-20(14-16)27-28(24,25)21-6-4-3-5-17(21)2/h3-10,13-15H,11-12H2,1-2H3,(H,22,23)