(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-(4-methylphenyl)ethanoate

Systemtic Name: (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-(4-methylphenyl)ethanoate Openeye Name: (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-(p-tolyl)acetate CAS Name: (2S)-2-[4-(2,5-dimethylphenyl)sulfonyl-1-piperazin-1-iumyl]-2-(4-methylphenyl)acetate IUPAC Name: (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-(4-methylphenyl)acetate Traditional Name: (2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-(p-tolyl)acetate Formula: C21H26N2O4S MolecularWeight: 402.50714

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC1=CC=C(C=C1)[C@@H](C(=O)[O-])[NH+]2CCN(CC2)S(=O)(=O)C3=C(C=CC(=C3)C)C

InChI

InChI=1S/C21H26N2O4S/c1-15-5-8-18(9-6-15)20(21(24)25)22-10-12-23(13-11-22)28(26,27)19-14-16(2)4-7-17(19)3/h4-9,14,20H,10-13H2,1-3H3,(H,24,25)/t20-/m0/s1