2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile

Systemtic Name: 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile Openeye Name: 2-methyl-2-[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile CAS Name: 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-1-piperazin-1-iumyl]-2-methylpropanenitrile IUPAC Name: 2-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile Traditional Name: 2-methyl-2-[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]propionitrile Formula: C18H28N3O2S+ MolecularWeight: 350.49882

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O2S/c1-5-15(2)16-6-8-17(9-7-16)24(22,23)21-12-10-20(11-13-21)18(3,4)14-19/h6-9,15H,5,10-13H2,1-4H3/p+1/t15-/m0/s1