N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2-cyanoethyl)-N-(2-methoxyphenyl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanamide Openeye Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide CAS Name: 2-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide IUPAC Name: 2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide Traditional Name: 2-(4-besylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-(2-methoxyphenyl)acetamide Formula: C22H27N4O4S+ MolecularWeight: 443.53918

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Descriptors Computed from Structure

Canonical SMILES:

COC1=CC=CC=C1N(CCC#N)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

Isomeric SMILES

COC1=CC=CC=C1N(CCC#N)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)C3=CC=CC=C3

InChI

InChI=1S/C22H26N4O4S/c1-30-21-11-6-5-10-20(21)26(13-7-12-23)22(27)18-24-14-16-25(17-15-24)31(28,29)19-8-3-2-4-9-19/h2-6,8-11H,7,13-18H2,1H3/p+1