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

Systemtic Name: (2S)-3-[4-(4-bromanyl-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile Openeye Name: (2S)-3-[4-(4-bromo-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propanenitrile CAS Name: (2S)-3-[4-(4-bromo-3-methylphenyl)sulfonyl-1-piperazin-1-iumyl]-2-methylpropanenitrile IUPAC Name: (2S)-3-[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile Traditional Name: (2S)-3-[4-(4-bromo-3-methyl-phenyl)sulfonylpiperazin-1-ium-1-yl]-2-methyl-propionitrile Formula: C15H21BrN3O2S+ MolecularWeight: 387.31514

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C15H20BrN3O2S/c1-12(10-17)11-18-5-7-19(8-6-18)22(20,21)14-3-4-15(16)13(2)9-14/h3-4,9,12H,5-8,11H2,1-2H3/p+1/t12-/m1/s1