(2S)-2-(5-bromanyl-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethanoate

Systemtic Name: (2S)-2-(5-bromanyl-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)ethanoate Openeye Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)acetate CAS Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-methylsulfonyl-1-piperazin-1-iumyl)acetate IUPAC Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-methylsulfonylpiperazin-1-ium-1-yl)acetate Traditional Name: (2S)-2-(5-bromo-1H-indol-3-yl)-2-(4-mesylpiperazin-1-ium-1-yl)acetate Formula: C15H18BrN3O4S MolecularWeight: 416.29012

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)N1CC[NH+](CC1)C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

Isomeric SMILES

CS(=O)(=O)N1CC[NH+](CC1)[C@@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-]

InChI

InChI=1S/C15H18BrN3O4S/c1-24(22,23)19-6-4-18(5-7-19)14(15(20)21)12-9-17-13-3-2-10(16)8-11(12)13/h2-3,8-9,14,17H,4-7H2,1H3,(H,20,21)/t14-/m0/s1