4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonyl-N-(phenylmethyl)benzenesulfonamide

Systemtic Name: 4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonyl-N-(phenylmethyl)benzenesulfonamide Openeye Name: N-benzyl-4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonyl-benzenesulfonamide CAS Name: 4-[[4-(2-cyanoethyl)-1-piperazin-4-iumyl]sulfonyl]-N-(phenylmethyl)benzenesulfonamide IUPAC Name: N-benzyl-4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonylbenzenesulfonamide Traditional Name: N-benzyl-4-[4-(2-cyanoethyl)piperazin-4-ium-1-yl]sulfonyl-benzenesulfonamide Formula: C20H25N4O4S2+ MolecularWeight: 449.5669

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(CC[NH+]1CCC#N)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3

Isomeric SMILES

C1CN(CC[NH+]1CCC#N)S(=O)(=O)C2=CC=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C20H24N4O4S2/c21-11-4-12-23-13-15-24(16-14-23)30(27,28)20-9-7-19(8-10-20)29(25,26)22-17-18-5-2-1-3-6-18/h1-3,5-10,22H,4,12-17H2/p+1