4-[(2R)-3-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile

Systemtic Name: 4-[(2R)-3-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-2-oxidanyl-propoxy]benzenecarbonitrile Openeye Name: 4-[(2R)-3-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzonitrile CAS Name: 4-[(2R)-3-[4-(3-bromophenyl)sulfonyl-1-piperazin-1-iumyl]-2-hydroxypropoxy]benzonitrile IUPAC Name: 4-[(2R)-3-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-2-hydroxypropoxy]benzonitrile Traditional Name: 4-[(2R)-3-[4-(3-bromophenyl)sulfonylpiperazin-1-ium-1-yl]-2-hydroxy-propoxy]benzonitrile Formula: C20H23BrN3O4S+ MolecularWeight: 481.38332

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(COC2=CC=C(C=C2)C#N)O)S(=O)(=O)C3=CC(=CC=C3)Br

Isomeric SMILES

C1CN(CC[NH+]1C[C@H](COC2=CC=C(C=C2)C#N)O)S(=O)(=O)C3=CC(=CC=C3)Br

InChI

InChI=1S/C20H22BrN3O4S/c21-17-2-1-3-20(12-17)29(26,27)24-10-8-23(9-11-24)14-18(25)15-28-19-6-4-16(13-22)5-7-19/h1-7,12,18,25H,8-11,14-15H2/p+1/t18-/m1/s1