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

Systemtic Name: [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 2-methoxybenzenesulfonate Openeye Name: [3-methyl-5-[2-(4-pyridylamino)ethoxy]phenyl] 2-methoxybenzenesulfonate CAS Name: 2-methoxybenzenesulfonic acid [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] ester IUPAC Name: [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 2-methoxybenzenesulfonate Traditional Name: 2-methoxybenzenesulfonic acid [3-methyl-5-[2-(4-pyridylamino)ethoxy]phenyl] ester Formula: C21H22N2O5S MolecularWeight: 414.47478

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2OC)OCCNC3=CC=NC=C3

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CC=C2OC)OCCNC3=CC=NC=C3

InChI

InChI=1S/C21H22N2O5S/c1-16-13-18(27-12-11-23-17-7-9-22-10-8-17)15-19(14-16)28-29(24,25)21-6-4-3-5-20(21)26-2/h3-10,13-15H,11-12H2,1-2H3,(H,22,23)