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

Systemtic Name: N-tert-butyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide Openeye Name: N-tert-butyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-benzenesulfonamide CAS Name: N-tert-butyl-4-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-nitrobenzenesulfonamide IUPAC Name: N-tert-butyl-4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitrobenzenesulfonamide Traditional Name: N-tert-butyl-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:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H27FN4O4S/c1-21(2,3)23-31(29,30)17-8-9-19(20(14-17)26(27)28)25-12-10-24(11-13-25)15-16-6-4-5-7-18(16)22/h4-9,14,23H,10-13,15H2,1-3H3/p+1