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

Systemtic Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]ethanamide Openeye Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide CAS Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-N-[[4-(methylthio)phenyl]methyl]acetamide IUPAC Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-N-[(4-methylsulfanylphenyl)methyl]acetamide Traditional Name: 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]-N-methyl-N-[4-(methylthio)benzyl]acetamide Formula: C22H29FN3O3S2+ MolecularWeight: 466.612363

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C22H28FN3O3S2/c1-24(16-18-4-8-20(30-2)9-5-18)22(27)17-25-12-3-13-26(15-14-25)31(28,29)21-10-6-19(23)7-11-21/h4-11H,3,12-17H2,1-2H3/p+1