N,N-diethyl-3-nitro-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide

Systemtic Name: N,N-diethyl-3-nitro-4-[4-(phenylmethyl)piperazin-4-ium-1-yl]benzenesulfonamide Openeye Name: 4-(4-benzylpiperazin-4-ium-1-yl)-N,N-diethyl-3-nitro-benzenesulfonamide CAS Name: N,N-diethyl-3-nitro-4-[4-(phenylmethyl)-1-piperazin-4-iumyl]benzenesulfonamide IUPAC Name: 4-(4-benzylpiperazin-4-ium-1-yl)-N,N-diethyl-3-nitrobenzenesulfonamide Traditional Name: 4-(4-benzylpiperazin-4-ium-1-yl)-N,N-diethyl-3-nitro-benzenesulfonamide Formula: C21H29N4O4S+ MolecularWeight: 433.54436

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H28N4O4S/c1-3-24(4-2)30(28,29)19-10-11-20(21(16-19)25(26)27)23-14-12-22(13-15-23)17-18-8-6-5-7-9-18/h5-11,16H,3-4,12-15,17H2,1-2H3/p+1