N-(2,6-dimethylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-(2,6-dimethylphenyl)-2-[4-(phenylmethyl)sulfonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide CAS Name: N-(2,6-dimethylphenyl)-2-[4-(phenylmethyl)sulfonyl-1-piperazin-1-iumyl]acetamide IUPAC Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide Traditional Name: 2-(4-benzylsulfonylpiperazin-1-ium-1-yl)-N-(2,6-dimethylphenyl)acetamide Formula: C21H28N3O3S+ MolecularWeight: 402.53032

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27N3O3S/c1-17-7-6-8-18(2)21(17)22-20(25)15-23-11-13-24(14-12-23)28(26,27)16-19-9-4-3-5-10-19/h3-10H,11-16H2,1-2H3,(H,22,25)/p+1