4-[(2S)-3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile

Systemtic Name: 4-[(2S)-3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile Openeye Name: 4-[(2S)-3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzonitrile CAS Name: 4-[(2S)-3-[4-(4-tert-butylphenyl)sulfonyl-1-piperazin-1-iumyl]-2-hydroxypropoxy]benzonitrile IUPAC Name: 4-[(2S)-3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-hydroxypropoxy]benzonitrile Traditional Name: 4-[(2S)-3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzonitrile Formula: C24H32N3O4S+ MolecularWeight: 458.59358

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)CC(COC3=CC=C(C=C3)C#N)O

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)N2CC[NH+](CC2)C[C@@H](COC3=CC=C(C=C3)C#N)O

InChI

InChI=1S/C24H31N3O4S/c1-24(2,3)20-6-10-23(11-7-20)32(29,30)27-14-12-26(13-15-27)17-21(28)18-31-22-8-4-19(16-25)5-9-22/h4-11,21,28H,12-15,17-18H2,1-3H3/p+1/t21-/m0/s1