2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

C22H21ClFNO5S — CID 157344404

IUPAC2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCS(=O)(=O)c1ccccc1C(=O)CC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C22H21ClFNO5S/c1-31(28,29)19-5-3-2-4-15(19)18(26)9-21-11-22(12-21,13-21)25-20(27)10-30-14-6-7-16(23)17(24)8-14/h2-8H,9-13H2,1H3,(H,25,27)
InChIKeyGHOSUSFOBXWGRU-UHFFFAOYSA-N
MW465.93 g/mol
LogP3.57
Rot. Bonds8

About 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (PubChem CID 157344404) has the molecular formula C22H21ClFNO5S and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.

Molecular Properties

Compound Name2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
PubChem CID157344404
Molecular FormulaC22H21ClFNO5S
Molecular Weight465.93 g/mol
Exact Mass465.08
IUPAC Name2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
SMILESCS(=O)(=O)c1ccccc1C(=O)CC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C22H21ClFNO5S/c1-31(28,29)19-5-3-2-4-15(19)18(26)9-21-11-22(12-21,13-21)25-20(27)10-30-14-6-7-16(23)17(24)8-14/h2-8H,9-13H2,1H3,(H,25,27)
InChIKeyGHOSUSFOBXWGRU-UHFFFAOYSA-N
XLogP3.57
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(3,5-difluorophenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159469496
2-(4-chloro-3-fluorophenoxy)-N-[3-(hydroxymethyl)-1-bicyclo[1.1.1]pentanyl]acetamide
CID 137480146
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(4-fluoro-2-methoxyphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 161385459
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(5-methylpyrimidin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157137589
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methoxy-4-methylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 158290245
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-ethyl-1,3-thiazol-5-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159901074
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(1-methyl-6-oxo-3-pyridinyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 160807200
2-(4-chloro-3-fluorophenoxy)-N-[3-[3-(4-chloro-3-fluorophenoxy)-4-methoxy-2-oxobutyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 157445284
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(6-methylpyrazin-2-yl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 159629571
2-(4-chloro-3-fluorophenoxy)-N-[3-[3-(4-fluorophenyl)-3-(2-hydroxyethoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 161331462
N-[3-[3-(4-chloro-3-fluorophenoxy)-2-oxopropyl]-1-bicyclo[1.1.1]pentanyl]-2-[3-(trifluoromethoxy)phenoxy]acetamide
CID 158128750
2-(4-chloro-3-fluorophenoxy)-N-[3-[(3,4-difluorophenyl)methylsulfonylmethyl]-1-bicyclo[1.1.1]pentanyl]acetamide
CID 161080966

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The IUPAC name of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide (CID 157344404) is 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide.
What is the SMILES notation for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The canonical SMILES for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is CS(=O)(=O)c1ccccc1C(=O)CC12CC(NC(=O)COc3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
The InChIKey is GHOSUSFOBXWGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO5S/c1-31(28,29)19-5-3-2-4-15(19)18(26)9-21-11-22(12-21,13-21)25-20(27)10-30-14-6-7-16(23)17(24)8-14/h2-8H,9-13H2,1H3,(H,25,27).
What are the key properties of 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide?
2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide has a molecular weight of 465.93 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-fluorophenoxy)-N-[3-[2-(2-methylsulfonylphenyl)-2-oxoethyl]-1-bicyclo[1.1.1]pentanyl]acetamide is sourced from PubChem (CID 157344404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).