(2S)-2-(1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(1H-indol-3-yl)-2-[4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonyl-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(1H-indol-3-yl)-2-(4-tosylpiperazin-1-ium-1-yl)acetate Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C(C3=CNC4=CC=CC=C43)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)[C@@H](C3=CNC4=CC=CC=C43)C(=O)[O-]

InChI

InChI=1S/C21H23N3O4S/c1-15-6-8-16(9-7-15)29(27,28)24-12-10-23(11-13-24)20(21(25)26)18-14-22-19-5-3-2-4-17(18)19/h2-9,14,20,22H,10-13H2,1H3,(H,25,26)/t20-/m0/s1