N-[2-(azepan-1-ium-1-yl)ethyl]-1-(4-methylphenyl)sulfonyl-piperidine-4-carboxamide

Systemtic Name: N-[2-(azepan-1-ium-1-yl)ethyl]-1-(4-methylphenyl)sulfonyl-piperidine-4-carboxamide Openeye Name: N-[2-(azepan-1-ium-1-yl)ethyl]-1-(p-tolylsulfonyl)piperidine-4-carboxamide CAS Name: N-[2-(1-azepan-1-iumyl)ethyl]-1-(4-methylphenyl)sulfonyl-4-piperidinecarboxamide IUPAC Name: N-[2-(azepan-1-ium-1-yl)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide Traditional Name: N-[2-(azepan-1-ium-1-yl)ethyl]-1-tosyl-isonipecotamide Formula: C21H34N3O3S+ MolecularWeight: 408.57796

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NCC[NH+]3CCCCCC3

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NCC[NH+]3CCCCCC3

InChI

InChI=1S/C21H33N3O3S/c1-18-6-8-20(9-7-18)28(26,27)24-15-10-19(11-16-24)21(25)22-12-17-23-13-4-2-3-5-14-23/h6-9,19H,2-5,10-17H2,1H3,(H,22,25)/p+1