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

C20H22FNO4S — CID 24863257

IUPAC2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-14-4-5-15(12-20(23)24)11-19(14)16-3-2-10-22(13-16)27(25,26)18-8-6-17(21)7-9-18/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyODZNNYXUJBXTBB-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.33
Rot. Bonds5

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

2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid (PubChem CID 24863257) 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]-4-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid
PubChem CID24863257
Molecular FormulaC20H22FNO4S
Molecular Weight391.46 g/mol
Exact Mass391.13
IUPAC Name2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid
SMILESCc1ccc(CC(=O)O)cc1C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C20H22FNO4S/c1-14-4-5-15(12-20(23)24)11-19(14)16-3-2-10-22(13-16)27(25,26)18-8-6-17(21)7-9-18/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,24)
InChIKeyODZNNYXUJBXTBB-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

4-Phenyl-1-(p-tolylsulphonyl)piperidine-4-carboxylic acid
CID 98738
1-(Benzenesulfonyl)-4-phenylpiperidine-4-carboxylic acid
CID 2555963
{6-Fluoro-3-methyl-4-[4-(pyrrolidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711508
4-((N-(4-fluorobenzyl)phenylsulfonamido)methyl)-cyclohexanecarboxylic acid
CID 25205186
{4-[1-(2-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71572193
[4-(1-Benzenesulfonyl-piperidin-4-yl)-6-fluoro-naphthalen-2-yl]-acetic acid
CID 71603975
{6-Fluoro-4-[1-(toluene-4-sulfonyl)-piperidin-4-yl]-naphthalen-2-yl}-acetic acid
CID 71603976
{4-[1-(3-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604043
{4-[1-(4-Chloro-benzenesulfonyl)-piperidin-4-yl]-6-fluoro-naphthalen-2-yl}-acetic acid
CID 71604044
{6-Fluoro-3-methyl-4-[4-(piperidine-1-sulfonyl)-phenyl]-naphthalen-2-yl}-acetic acid
CID 71711509
[4-(4-Diethylsulfamoyl-phenyl)-6-fluoro-3-methyl-naphthalen-2-yl]-acetic acid
CID 71711511
1-[(3,4-Difluorophenyl)sulfonyl]-4-phenylpiperidine-4-carboxylic acid
CID 2564278

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid?
The IUPAC name of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid (CID 24863257) is 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid.
What is the SMILES notation for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid?
The canonical SMILES for 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid is Cc1ccc(CC(=O)O)cc1C1CCCN(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid?
The InChIKey is ODZNNYXUJBXTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4S/c1-14-4-5-15(12-20(23)24)11-19(14)16-3-2-10-22(13-16)27(25,26)18-8-6-17(21)7-9-18/h4-9,11,16H,2-3,10,12-13H2,1H3,(H,23,24).
What are the key properties of 2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-methylphenyl]acetic acid?
2-[3-[1-(4-fluorophenyl)sulfonylpiperidin-3-yl]-4-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]-4-methylphenyl]acetic acid is sourced from PubChem (CID 24863257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).