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

Systemtic Name: (2R)-2-(5-bromanyl-1H-indol-3-yl)-2-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]ethanoate Openeye Name: (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate CAS Name: (2R)-2-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-2-(5-bromo-1H-indol-3-yl)acetate IUPAC Name: (2R)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(5-bromo-1H-indol-3-yl)acetate Traditional Name: (2R)-2-(4-besylpiperazin-1-ium-1-yl)-2-(5-bromo-1H-indol-3-yl)acetate Formula: C20H20BrN3O4S MolecularWeight: 478.3595

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1C(C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1[C@H](C2=CNC3=C2C=C(C=C3)Br)C(=O)[O-])S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C20H20BrN3O4S/c21-14-6-7-18-16(12-14)17(13-22-18)19(20(25)26)23-8-10-24(11-9-23)29(27,28)15-4-2-1-3-5-15/h1-7,12-13,19,22H,8-11H2,(H,25,26)/t19-/m1/s1