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

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

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H26FN3O3S/c1-23(16-18-6-3-2-4-7-18)21(26)17-24-12-5-13-25(15-14-24)29(27,28)20-10-8-19(22)9-11-20/h2-4,6-11H,5,12-17H2,1H3/p+1