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

Systemtic Name: (2S)-2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]ethanenitrile Openeye Name: (2S)-2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetonitrile CAS Name: (2S)-2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methyl-1-piperazin-4-iumyl)-2-quinoxalinyl]acetonitrile IUPAC Name: (2S)-2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetonitrile Traditional Name: (2S)-2-(3,4-dimethylphenyl)sulfonyl-2-[3-(4-methylpiperazin-4-ium-1-yl)quinoxalin-2-yl]acetonitrile Formula: C23H26N5O2S+ MolecularWeight: 436.54984

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H25N5O2S/c1-16-8-9-18(14-17(16)2)31(29,30)21(15-24)22-23(28-12-10-27(3)11-13-28)26-20-7-5-4-6-19(20)25-22/h4-9,14,21H,10-13H2,1-3H3/p+1/t21-/m1/s1