N,N-diethyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-benzenesulfonamide

Systemtic Name: N,N-diethyl-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]sulfonyl-benzenesulfonamide Openeye Name: 4-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-N,N-diethyl-benzenesulfonamide CAS Name: N,N-diethyl-4-[[4-(phenylmethyl)-1-piperazin-4-iumyl]sulfonyl]benzenesulfonamide IUPAC Name: 4-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-N,N-diethylbenzenesulfonamide Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)sulfonyl-N,N-diethyl-benzenesulfonamide Formula: C21H30N3O4S2+ MolecularWeight: 452.6106

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H29N3O4S2/c1-3-23(4-2)29(25,26)20-10-12-21(13-11-20)30(27,28)24-16-14-22(15-17-24)18-19-8-6-5-7-9-19/h5-13H,3-4,14-18H2,1-2H3/p+1