2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid

C20H22FNO4S — CID 24863259

IUPAC2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO4S/c1-14-9-15(12-20(23)24)11-17(10-14)16-3-2-8-22(13-16)27(25,26)19-6-4-18(21)5-7-19/h4-7,9-11,16H,2-3,8,12-13H2,1H3,(H,23,24)
InChIKeyJMSOYERBVFBYHR-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.33
Rot. Bonds5

About 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid

2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid (PubChem CID 24863259) has the molecular formula C20H22FNO4S and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
PubChem CID24863259
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)cc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1
InChIInChI=1S/C20H22FNO4S/c1-14-9-15(12-20(23)24)11-17(10-14)16-3-2-8-22(13-16)27(25,26)19-6-4-18(21)5-7-19/h4-7,9-11,16H,2-3,8,12-13H2,1H3,(H,23,24)
InChIKeyJMSOYERBVFBYHR-UHFFFAOYSA-N
XLogP3.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(3S)-1-(4-fluorophenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 129384889
2-[3-[1-(4-methylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24862857
2-[3-[1-(4-fluorophenyl)sulfonylpyrrolidin-3-yl]phenyl]acetic acid
CID 24863517
2-[3-[1-(4-methylsulfonylphenyl)sulfonylpiperidin-3-yl]phenyl]acetic acid
CID 24863427
2-[[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]methoxy]acetic acid
CID 166266451
(3R)-1-(4-methylphenyl)sulfonyl-3-phenylpiperidine
CID 134848114
2-[3-[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-3-yl]phenyl]acetic acid
CID 24863183
(3R)-1-(4-fluorophenyl)sulfonyl-N-(2,4,6-trimethylphenyl)piperidine-3-carboxamide
CID 26687885
2-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methyl-1H-indole
CID 113088702
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 100669260
1-(4-fluorophenyl)sulfonyl-N-[3-(3-methylphenyl)propyl]piperidine-3-carboxamide
CID 133168217
(3S)-1-(4-fluorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 93083334

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid (CID 24863259) is 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid is Cc1cc(CC(=O)O)cc(C2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)c1.
What is the InChIKey of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid?
The InChIKey is JMSOYERBVFBYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14-9-15(12-20(23)24)11-17(10-14)16-3-2-8-22(13-16)27(25,26)19-6-4-18(21)5-7-19/h4-7,9-11,16H,2-3,8,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid?
2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid has a molecular weight of 391.46 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-5-methylphenyl]acetic acid is sourced from PubChem (CID 24863259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).