3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid

C22H23FN2O6S — CID 134280196

IUPAC3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1
InChIInChI=1S/C22H23FN2O6S/c23-17-5-1-3-15(11-17)20(22(28)31-19-13-25-9-7-14(19)8-10-25)24-32(29,30)18-6-2-4-16(12-18)21(26)27/h1-6,11-12,14,19-20,24H,7-10,13H2,(H,26,27)/t19-,20?/m0/s1
InChIKeyINPJHPQPIYPFMV-XJDOXCRVSA-N
MW462.50 g/mol
LogP2.18
Rot. Bonds7

About 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid

3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid (PubChem CID 134280196) has the molecular formula C22H23FN2O6S and a molecular weight of 462.50 g/mol. Its IUPAC name is 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
PubChem CID134280196
Molecular FormulaC22H23FN2O6S
Molecular Weight462.50 g/mol
Exact Mass462.13
IUPAC Name3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1
InChIInChI=1S/C22H23FN2O6S/c23-17-5-1-3-15(11-17)20(22(28)31-19-13-25-9-7-14(19)8-10-25)24-32(29,30)18-6-2-4-16(12-18)21(26)27/h1-6,11-12,14,19-20,24H,7-10,13H2,(H,26,27)/t19-,20?/m0/s1
InChIKeyINPJHPQPIYPFMV-XJDOXCRVSA-N
XLogP2.18
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.50
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-azabicyclo[2.2.2]octan-3-yl 2-anilino-2-(3-fluorophenyl)acetate
CID 67124894
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(4-fluorophenyl)-2-oxoethyl]amino]benzoic acid
CID 134280101
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] (2R)-2-(4-fluoroanilino)-2-phenylacetate
CID 59401133
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-thiophen-2-ylethyl]amino]benzoic acid
CID 134280005
[(3R)-1-phenacyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-anilino-2-(3-fluorophenyl)acetate
CID 59401209
[1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloro-1-oxidopyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate;2,2,2-trifluoroacetic acid
CID 134280256
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-[(4-fluorophenyl)methylamino]-2-phenylacetate
CID 59401102
[(1S)-1-[3-(cyclopropylmethoxy)-4-(difluoromethoxy)phenyl]-2-(3,5-dichloropyridin-1-ium-4-yl)ethyl] 3-[[2-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-oxo-1-phenylethyl]sulfamoyl]benzoate hydroxide
CID 159967872
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 2-phenyl-2-[3-(trifluoromethoxy)anilino]acetate
CID 59401212
1-azabicyclo[2.2.2]octan-3-yl 2-(methoxycarbonylamino)-2-phenylacetate
CID 67607569
1-azabicyclo[2.2.2]octan-3-yl [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58035471
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] [(2-fluorophenyl)-(3-fluorophenyl)methyl] carbonate
CID 58579951

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid?
The IUPAC name of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid (CID 134280196) is 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid?
The canonical SMILES for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid is O=C(O)c1cccc(S(=O)(=O)NC(C(=O)O[C@H]2CN3CCC2CC3)c2cccc(F)c2)c1.
What is the InChIKey of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid?
The InChIKey is INPJHPQPIYPFMV-XJDOXCRVSA-N. The full InChI is InChI=1S/C22H23FN2O6S/c23-17-5-1-3-15(11-17)20(22(28)31-19-13-25-9-7-14(19)8-10-25)24-32(29,30)18-6-2-4-16(12-18)21(26)27/h1-6,11-12,14,19-20,24H,7-10,13H2,(H,26,27)/t19-,20?/m0/s1.
What are the key properties of 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid?
3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid has a molecular weight of 462.50 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-1-(3-fluorophenyl)-2-oxoethyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 134280196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).