3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-1,2-oxazole

Systemtic Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-1,2-oxazole Openeye Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-isoxazole CAS Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenylisoxazole IUPAC Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-1,2-oxazole Traditional Name: 3-[[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-ium-1-yl]methyl]-5-phenyl-isoxazole Formula: C21H23FN3O3S+ MolecularWeight: 416.489023

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Descriptors Computed from Structure

Canonical SMILES:

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=C(C=C2)F)CC3=NOC(=C3)C4=CC=CC=C4

Isomeric SMILES

C1C[NH+](CCN(C1)S(=O)(=O)C2=CC=C(C=C2)F)CC3=NOC(=C3)C4=CC=CC=C4

InChI

InChI=1S/C21H22FN3O3S/c22-18-7-9-20(10-8-18)29(26,27)25-12-4-11-24(13-14-25)16-19-15-21(28-23-19)17-5-2-1-3-6-17/h1-3,5-10,15H,4,11-14,16H2/p+1