(2S)-2-(6-acetamido-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethanoate

Systemtic Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethanoate Openeye Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)acetate CAS Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-(4-methylsulfonyl-1-piperazin-1-iumyl)acetate IUPAC Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)acetate Traditional Name: (2S)-2-(6-acetamido-1H-indol-3-yl)-2-(4-mesylpiperazin-1-ium-1-yl)acetate Formula: C17H22N4O5S MolecularWeight: 394.44538

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)NC1=CC2=C(C=C1)C(=CN2)C(C(=O)[O-])[NH+]3CCN(CC3)S(=O)(=O)C

Isomeric SMILES

CC(=O)NC1=CC2=C(C=C1)C(=CN2)[C@@H](C(=O)[O-])[NH+]3CCN(CC3)S(=O)(=O)C

InChI

InChI=1S/C17H22N4O5S/c1-11(22)19-12-3-4-13-14(10-18-15(13)9-12)16(17(23)24)20-5-7-21(8-6-20)27(2,25)26/h3-4,9-10,16,18H,5-8H2,1-2H3,(H,19,22)(H,23,24)/t16-/m0/s1