(2S)-2-(5-methyl-1H-indol-3-yl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanoate

Systemtic Name: (2S)-2-(5-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-(5-methyl-1H-indol-3-yl)acetate CAS Name: (2S)-2-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-2-(5-methyl-1H-indol-3-yl)acetate IUPAC Name: (2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(5-methyl-1H-indol-3-yl)acetate Traditional Name: (2S)-2-(4-besylpiperazin-1-ium-1-yl)-2-(5-methyl-1H-indol-3-yl)acetate Formula: C21H23N3O4S MolecularWeight: 413.49002

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)NC=C2C(C(=O)[O-])[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

CC1=CC2=C(C=C1)NC=C2[C@@H](C(=O)[O-])[NH+]3CCN(CC3)S(=O)(=O)C4=CC=CC=C4

InChI

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