(2R)-2-(1H-benzimidazol-2-yl)-3-oxidanylidene-4-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]butanenitrile

Systemtic Name: (2R)-2-(1H-benzimidazol-2-yl)-3-oxidanylidene-4-[4-(phenylsulfonyl)piperazin-1-ium-1-yl]butanenitrile Openeye Name: (2R)-4-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(1H-benzimidazol-2-yl)-3-oxo-butanenitrile CAS Name: (2R)-4-[4-(benzenesulfonyl)-1-piperazin-1-iumyl]-2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile IUPAC Name: (2R)-4-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-2-(1H-benzimidazol-2-yl)-3-oxobutanenitrile Traditional Name: (2R)-2-(1H-benzimidazol-2-yl)-4-(4-besylpiperazin-1-ium-1-yl)-3-keto-butyronitrile Formula: C21H22N5O3S+ MolecularWeight: 424.49608

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CC(=O)C(C#N)C2=NC3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC=C4

Isomeric SMILES

C1CN(CC[NH+]1CC(=O)[C@H](C#N)C2=NC3=CC=CC=C3N2)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C21H21N5O3S/c22-14-17(21-23-18-8-4-5-9-19(18)24-21)20(27)15-25-10-12-26(13-11-25)30(28,29)16-6-2-1-3-7-16/h1-9,17H,10-13,15H2,(H,23,24)/p+1/t17-/m0/s1