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

Systemtic Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-[(4-fluorophenyl)methyl]-N-methyl-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-(4-fluorobenzyl)-N-methyl-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)N(C)CC3=CC=C(C=C3)F

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC[NH+](CC2)CC(=O)N(C)CC3=CC=C(C=C3)F

InChI

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