2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(3-methylsulfonylphenyl)ethanamide

Systemtic Name: 2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(3-methylsulfonylphenyl)ethanamide Openeye Name: 2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide CAS Name: 2-[(2S)-2-(4-methoxyphenyl)-1-azepan-1-iumyl]-N-(3-methylsulfonylphenyl)acetamide IUPAC Name: 2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide Traditional Name: N-(3-mesylphenyl)-2-[(2S)-2-(4-methoxyphenyl)azepan-1-ium-1-yl]acetamide Formula: C22H29N2O4S+ MolecularWeight: 417.54166

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=C(C=C1)C2CCCCC[NH+]2CC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

Isomeric SMILES

COC1=CC=C(C=C1)[C@@H]2CCCCC[NH+]2CC(=O)NC3=CC(=CC=C3)S(=O)(=O)C

InChI

InChI=1S/C22H28N2O4S/c1-28-19-12-10-17(11-13-19)21-9-4-3-5-14-24(21)16-22(25)23-18-7-6-8-20(15-18)29(2,26)27/h6-8,10-13,15,21H,3-5,9,14,16H2,1-2H3,(H,23,25)/p+1/t21-/m0/s1