[3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonate

Systemtic Name: [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonate Openeye Name: [3-methyl-5-[2-(4-pyridylamino)ethoxy]phenyl] 6-thioxocyclohexa-1,3-diene-1-sulfonate CAS Name: 6-sulfanylidene-1-cyclohexa-1,3-dienesulfonic acid [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] ester IUPAC Name: [3-methyl-5-[2-(pyridin-4-ylamino)ethoxy]phenyl] 6-sulfanylidenecyclohexa-1,3-diene-1-sulfonate Traditional Name: 6-thioxocyclohexa-1,3-diene-1-sulfonic acid [3-methyl-5-[2-(4-pyridylamino)ethoxy]phenyl] ester Formula: C20H20N2O4S2 MolecularWeight: 416.5138

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CCC2=S)OCCNC3=CC=NC=C3

Isomeric SMILES

CC1=CC(=CC(=C1)OS(=O)(=O)C2=CC=CCC2=S)OCCNC3=CC=NC=C3

InChI

InChI=1S/C20H20N2O4S2/c1-15-12-17(25-11-10-22-16-6-8-21-9-7-16)14-18(13-15)26-28(23,24)20-5-3-2-4-19(20)27/h2-3,5-9,12-14H,4,10-11H2,1H3,(H,21,22)