2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)-3-[(4-morpholin-4-ylsulfonylphenyl)amino]-3-sulfanyl-prop-2-en-1-one

Systemtic Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)-3-[(4-morpholin-4-ylsulfonylphenyl)amino]-3-sulfanyl-prop-2-en-1-one Openeye Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)-3-(4-morpholinosulfonylanilino)-3-sulfanyl-prop-2-en-1-one CAS Name: 2-(4-tert-butyl-1-pyridin-1-iumyl)-1-(4-fluorophenyl)-3-mercapto-3-[4-(4-morpholinylsulfonyl)anilino]-2-propen-1-one IUPAC Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)-3-(4-morpholin-4-ylsulfonylanilino)-3-sulfanylprop-2-en-1-one Traditional Name: 2-(4-tert-butylpyridin-1-ium-1-yl)-1-(4-fluorophenyl)-3-mercapto-3-(4-morpholinosulfonylanilino)prop-2-en-1-one Formula: C28H31FN3O4S2+ MolecularWeight: 556.691843

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=[N+](C=C1)C(=C(NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)S)C(=O)C4=CC=C(C=C4)F

Isomeric SMILES

CC(C)(C)C1=CC=[N+](C=C1)C(=C(NC2=CC=C(C=C2)S(=O)(=O)N3CCOCC3)S)C(=O)C4=CC=C(C=C4)F

InChI

InChI=1S/C28H30FN3O4S2/c1-28(2,3)21-12-14-31(15-13-21)25(26(33)20-4-6-22(29)7-5-20)27(37)30-23-8-10-24(11-9-23)38(34,35)32-16-18-36-19-17-32/h4-15H,16-19H2,1-3H3,(H-,30,33,37)/p+1