(2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile

Systemtic Name: (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile Openeye Name: (2S)-3-[4-(4-isopropylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile CAS Name: (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazin-1-iumyl]propanenitrile IUPAC Name: (2S)-2-methyl-3-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]propanenitrile Traditional Name: (2S)-2-methyl-3-(4-p-cumenylsulfonylpiperazin-1-ium-1-yl)propionitrile Formula: C17H26N3O2S+ MolecularWeight: 336.47224

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

C[C@@H](C[NH+]1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(C)C)C#N

InChI

InChI=1S/C17H25N3O2S/c1-14(2)16-4-6-17(7-5-16)23(21,22)20-10-8-19(9-11-20)13-15(3)12-18/h4-7,14-15H,8-11,13H2,1-3H3/p+1/t15-/m1/s1