N-[(3-fluoranyl-4-methyl-phenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide

Systemtic Name: N-[(3-fluoranyl-4-methyl-phenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-[(3-fluoro-4-methyl-phenyl)methyl]-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-[(3-fluoro-4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(3-fluoro-4-methyl-benzyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C22H29FN3O3S+ MolecularWeight: 434.547363

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NCC3=CC(=C(C=C3)C)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)NCC3=CC(=C(C=C3)C)F

InChI

InChI=1S/C22H28FN3O3S/c1-17-4-8-20(9-5-17)30(28,29)26-11-3-10-25(12-13-26)16-22(27)24-15-19-7-6-18(2)21(23)14-19/h4-9,14H,3,10-13,15-16H2,1-2H3,(H,24,27)/p+1