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

Systemtic Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]ethanamide Openeye Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(p-tolylsulfonyl)-1,4-diazepan-1-ium-1-yl]acetamide CAS Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide IUPAC Name: N-ethyl-N-[(3-fluorophenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]acetamide Traditional Name: N-ethyl-N-(3-fluorobenzyl)-2-(4-tosyl-1,4-diazepan-1-ium-1-yl)acetamide Formula: C23H31FN3O3S+ MolecularWeight: 448.573943

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H30FN3O3S/c1-3-26(17-20-6-4-7-21(24)16-20)23(28)18-25-12-5-13-27(15-14-25)31(29,30)22-10-8-19(2)9-11-22/h4,6-11,16H,3,5,12-15,17-18H2,1-2H3/p+1