4-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluoranyl-benzenecarbonitrile

Systemtic Name: 4-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluoranyl-benzenecarbonitrile Openeye Name: 4-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluoro-benzonitrile CAS Name: 4-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile IUPAC Name: 4-[4-[5-(aminomethyl)-1-ethylsulfonyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluorobenzonitrile Traditional Name: 4-[4-[5-(aminomethyl)-1-esyl-2H-pyridin-1-ium-1-yl]phenoxy]-3-fluoro-benzonitrile Formula: C21H21FN3O3S+ MolecularWeight: 414.473143

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Descriptors Computed from Structure

Canonical SMILES:

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=C(C=C2)OC3=C(C=C(C=C3)C#N)F

Isomeric SMILES

CCS(=O)(=O)[N+]1(CC=CC(=C1)CN)C2=CC=C(C=C2)OC3=C(C=C(C=C3)C#N)F

InChI

InChI=1S/C21H21FN3O3S/c1-2-29(26,27)25(11-3-4-17(14-24)15-25)18-6-8-19(9-7-18)28-21-10-5-16(13-23)12-20(21)22/h3-10,12,15H,2,11,14,24H2,1H3/q+1