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

Systemtic Name: (2S)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile Openeye Name: (2S)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile CAS Name: (2S)-3-[4-(4-ethoxyphenyl)sulfonyl-1-piperazin-1-iumyl]-2-methylpropanenitrile IUPAC Name: (2S)-3-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile Traditional Name: (2S)-2-methyl-3-(4-p-phenetylsulfonylpiperazin-1-ium-1-yl)propionitrile Formula: C16H24N3O3S+ MolecularWeight: 338.44506

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(C)C#N

Isomeric SMILES

CCOC1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C[C@H](C)C#N

InChI

InChI=1S/C16H23N3O3S/c1-3-22-15-4-6-16(7-5-15)23(20,21)19-10-8-18(9-11-19)13-14(2)12-17/h4-7,14H,3,8-11,13H2,1-2H3/p+1/t14-/m1/s1