(2S)-2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanenitrile

Systemtic Name: (2S)-2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanenitrile Openeye Name: (2S)-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-(p-tolylsulfonyl)acetonitrile CAS Name: (2S)-2-(4-methylphenyl)sulfonyl-2-[3-(4-methyl-1-piperazin-4-iumyl)-2-quinoxalinyl]acetonitrile IUPAC Name: (2S)-2-(4-methylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetonitrile Traditional Name: (2S)-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]-2-tosyl-acetonitrile Formula: C22H24N5O2S+ MolecularWeight: 422.52326

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)S(=O)(=O)C(C#N)C2=NC3=CC=CC=C3N=C2N4CC[NH+](CC4)C

Isomeric SMILES

CC1=CC=C(C=C1)S(=O)(=O)[C@H](C#N)C2=NC3=CC=CC=C3N=C2N4CC[NH+](CC4)C

InChI

InChI=1S/C22H23N5O2S/c1-16-7-9-17(10-8-16)30(28,29)20(15-23)21-22(27-13-11-26(2)12-14-27)25-19-6-4-3-5-18(19)24-21/h3-10,20H,11-14H2,1-2H3/p+1/t20-/m1/s1