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

Systemtic Name: 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzenecarbonitrile Openeye Name: 3-[[4-(4-isopropylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile CAS Name: 3-[[4-(4-propan-2-ylphenyl)sulfonyl-1-piperazin-1-iumyl]methyl]benzonitrile IUPAC Name: 3-[[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzonitrile Traditional Name: 3-[(4-p-cumenylsulfonylpiperazin-1-ium-1-yl)methyl]benzonitrile Formula: C21H26N3O2S+ MolecularWeight: 384.51504

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC(=C3)C#N

Isomeric SMILES

CC(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC3=CC=CC(=C3)C#N

InChI

InChI=1S/C21H25N3O2S/c1-17(2)20-6-8-21(9-7-20)27(25,26)24-12-10-23(11-13-24)16-19-5-3-4-18(14-19)15-22/h3-9,14,17H,10-13,16H2,1-2H3/p+1