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

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

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)CNC(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

Isomeric SMILES

CC1=CC=C(C=C1)CNC(=O)C[NH+]2CCCN(CC2)S(=O)(=O)C3=CC=C(C=C3)F

InChI

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