N,N-diethyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide

Systemtic Name: N,N-diethyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide Openeye Name: N,N-diethyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide CAS Name: N,N-diethyl-4-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-nitrobenzenesulfonamide IUPAC Name: N,N-diethyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitrobenzenesulfonamide Traditional Name: N,N-diethyl-4-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide Formula: C21H28FN4O4S+ MolecularWeight: 451.534823

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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=C3F)[N+](=O)[O-]

Isomeric SMILES

CCN(CC)S(=O)(=O)C1=CC(=C(C=C1)N2CC[NH+](CC2)CC3=CC=CC=C3F)[N+](=O)[O-]

InChI

InChI=1S/C21H27FN4O4S/c1-3-25(4-2)31(29,30)18-9-10-20(21(15-18)26(27)28)24-13-11-23(12-14-24)16-17-7-5-6-8-19(17)22/h5-10,15H,3-4,11-14,16H2,1-2H3/p+1