(2S)-2-(2-methyl-1H-indol-3-yl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(2-methyl-1H-indol-3-yl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-2-(2-methyl-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(2-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(4-besylpiperazin-1-ium-1-yl)-2-(2-methyl-1H-indol-3-yl)acetate Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=CC=CC=C2N1)C(C(=O)[O-])[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=C(C2=CC=CC=C2N1)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

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