(2S)-2-(6-chloranyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(6-chloranyl-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-(p-tolylsulfonyl)piperazin-1-ium-1-yl]acetate CAS Name: (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonyl-1-piperazin-1-iumyl]acetate IUPAC Name: (2S)-2-(6-chloro-1H-indol-3-yl)-2-[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]acetate Traditional Name: (2S)-2-(6-chloro-1H-indol-3-yl)-2-(4-tosylpiperazin-1-ium-1-yl)acetate Formula: C21H22ClN3O4S MolecularWeight: 447.93508

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C(C3=CNC4=C3C=CC(=C4)Cl)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)[C@@H](C3=CNC4=C3C=CC(=C4)Cl)C(=O)[O-]

InChI

InChI=1S/C21H22ClN3O4S/c1-14-2-5-16(6-3-14)30(28,29)25-10-8-24(9-11-25)20(21(26)27)18-13-23-19-12-15(22)4-7-17(18)19/h2-7,12-13,20,23H,8-11H2,1H3,(H,26,27)/t20-/m0/s1