2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)ethanamide

Systemtic Name: 2-[4-(azepan-1-ylcarbonyl)piperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)ethanamide Openeye Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide CAS Name: 2-[4-[1-azepanyl(oxo)methyl]-1-piperidin-1-iumyl]-N-(3-methylsulfonylphenyl)acetamide IUPAC Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(3-methylsulfonylphenyl)acetamide Traditional Name: 2-[4-(azepane-1-carbonyl)piperidin-1-ium-1-yl]-N-(3-mesylphenyl)acetamide Formula: C21H32N3O4S+ MolecularWeight: 422.56148

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)C1=CC=CC(=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

Isomeric SMILES

CS(=O)(=O)C1=CC=CC(=C1)NC(=O)C[NH+]2CCC(CC2)C(=O)N3CCCCCC3

InChI

InChI=1S/C21H31N3O4S/c1-29(27,28)19-8-6-7-18(15-19)22-20(25)16-23-13-9-17(10-14-23)21(26)24-11-4-2-3-5-12-24/h6-8,15,17H,2-5,9-14,16H2,1H3,(H,22,25)/p+1