(2S)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile

Systemtic Name: (2S)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile Openeye Name: (2S)-2-methyl-3-[4-[4-[(1S)-1-methylpropyl]phenyl]sulfonylpiperazin-1-ium-1-yl]propanenitrile CAS Name: (2S)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-1-piperazin-1-iumyl]-2-methylpropanenitrile IUPAC Name: (2S)-3-[4-[4-[(2S)-butan-2-yl]phenyl]sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile Traditional Name: (2S)-2-methyl-3-[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)CC(C)C#N

Isomeric SMILES

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

InChI

InChI=1S/C18H27N3O2S/c1-4-16(3)17-5-7-18(8-6-17)24(22,23)21-11-9-20(10-12-21)14-15(2)13-19/h5-8,15-16H,4,9-12,14H2,1-3H3/p+1/t15-,16+/m1/s1