N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanamide

Systemtic Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]ethanamide Openeye Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide CAS Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4,6-trimethylphenyl)sulfonyl-1-piperazin-1-iumyl]acetamide IUPAC Name: N-[(1S)-1-cyano-1-cyclopropylethyl]-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-ium-1-yl]acetamide Traditional Name: N-[(1S)-1-cyano-1-cyclopropyl-ethyl]-2-(4-mesitylsulfonylpiperazin-1-ium-1-yl)acetamide Formula: C21H31N4O3S+ MolecularWeight: 419.56084

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CC[NH+](CC2)CC(=O)NC(C)(C#N)C3CC3)C

Isomeric SMILES

CC1=CC(=C(C(=C1)C)S(=O)(=O)N2CC[NH+](CC2)CC(=O)N[C@](C)(C#N)C3CC3)C

InChI

InChI=1S/C21H30N4O3S/c1-15-11-16(2)20(17(3)12-15)29(27,28)25-9-7-24(8-10-25)13-19(26)23-21(4,14-22)18-5-6-18/h11-12,18H,5-10,13H2,1-4H3,(H,23,26)/p+1/t21-/m1/s1