1-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane

Systemtic Name: 1-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane Openeye Name: 1-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane CAS Name: 1-[4-[4-[(2-fluorophenyl)methyl]-1-piperazin-4-iumyl]-3-nitrophenyl]sulfonylazepane IUPAC Name: 1-[4-[4-[(2-fluorophenyl)methyl]piperazin-4-ium-1-yl]-3-nitrophenyl]sulfonylazepane Traditional Name: 1-[4-[4-(2-fluorobenzyl)piperazin-4-ium-1-yl]-3-nitro-phenyl]sulfonylazepane Formula: C23H30FN4O4S+ MolecularWeight: 477.572103

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CC=CC=C4F)[N+](=O)[O-]

Isomeric SMILES

C1CCCN(CC1)S(=O)(=O)C2=CC(=C(C=C2)N3CC[NH+](CC3)CC4=CC=CC=C4F)[N+](=O)[O-]

InChI

InChI=1S/C23H29FN4O4S/c24-21-8-4-3-7-19(21)18-25-13-15-26(16-14-25)22-10-9-20(17-23(22)28(29)30)33(31,32)27-11-5-1-2-6-12-27/h3-4,7-10,17H,1-2,5-6,11-16,18H2/p+1