N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide CAS Name: N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide Traditional Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide Formula: C24H31N4O3S+ MolecularWeight: 455.59294

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=CC(=C1)N(CCC#N)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)C

Isomeric SMILES

CC1=CC(=CC(=C1)N(CCC#N)C(=O)C[NH+]2CCN(CC2)S(=O)(=O)CC3=CC=CC=C3)C

InChI

InChI=1S/C24H30N4O3S/c1-20-15-21(2)17-23(16-20)28(10-6-9-25)24(29)18-26-11-13-27(14-12-26)32(30,31)19-22-7-4-3-5-8-22/h3-5,7-8,15-17H,6,10-14,18-19H2,1-2H3/p+1