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

Systemtic Name: N-[(4-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-[(4-fluorophenyl)methyl]-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-[(4-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-[(4-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(4-fluorobenzyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C21H27FN3O3S+ MolecularWeight: 420.520783

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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)F

Isomeric SMILES

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

InChI

InChI=1S/C21H26FN3O3S/c1-17-3-9-20(10-4-17)29(27,28)25-12-2-11-24(13-14-25)16-21(26)23-15-18-5-7-19(22)8-6-18/h3-10H,2,11-16H2,1H3,(H,23,26)/p+1