3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid

C21H23NO5S — CID 72888588

IUPAC3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)cc1
InChIInChI=1S/C21H23NO5S/c1-28(26,27)19-9-7-15(8-10-19)12-20(23)22-11-3-6-18(14-22)16-4-2-5-17(13-16)21(24)25/h2,4-5,7-10,13,18H,3,6,11-12,14H2,1H3,(H,24,25)
InChIKeyXOOBWELGDBVQDW-UHFFFAOYSA-N
MW401.48 g/mol
LogP2.74
Rot. Bonds5

About 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid

3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid (PubChem CID 72888588) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid
PubChem CID72888588
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid
SMILESCS(=O)(=O)c1ccc(CC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)cc1
InChIInChI=1S/C21H23NO5S/c1-28(26,27)19-9-7-15(8-10-19)12-20(23)22-11-3-6-18(14-22)16-4-2-5-17(13-16)21(24)25/h2,4-5,7-10,13,18H,3,6,11-12,14H2,1H3,(H,24,25)
InChIKeyXOOBWELGDBVQDW-UHFFFAOYSA-N
XLogP2.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4'-Aarboxylic acid imrecoxib
CID 25261943
4-[3-(4-{Ethyl-[2-(4-methanesulfonyl-phenyl)-acetyl]-amino}-piperidin-1-yl)-1-phenyl-propyl]-benzoic acid methyl ester
CID 44404709
4-{[4-Benzylpiperidyl]sulfonyl}benzoic acid
CID 2050040
3-(4-(hydroxymethyl)phenyl)-4-(4-(methylsulfonyl)phenyl)-1-propyl-1H-pyrrol-2(5H)-one
CID 25261944
[(4R,4aS,8aS)-4-hydroxy-4-(4-methylsulfonylphenyl)-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-phenylmethanone
CID 54582250
2-(2-Oxo-2-piperidin-1-ylethyl)sulfonylbenzoic acid
CID 5300042
Dibenzo(b,e)thiepin-2-carboxylic acid, 6,11-dihydro-11-(1-methyl-4-piperidinylidene)-, hydrochloride
CID 3072519
4-[4-(3-Methyl-benzoyl)-piperidine-1-sulfonyl]-benzoic acid
CID 6487029
1-(4-Methylsulfonylbenzoyl)-4-phenylpiperidine-4-carboxylic acid
CID 9267686
3-[1-(Isopropylsulfonyl)piperidin-3-yl]benzoic acid
CID 72873658
3-[1-(Propylsulfonyl)piperidin-3-yl]benzoic acid
CID 72936460
3-(1-{[Methyl(phenylsulfonyl)amino]methyl}-3-(4-phenylpiperidyl)propyl)benzoic acid
CID 479862

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid (CID 72888588) is 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid is CS(=O)(=O)c1ccc(CC(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)cc1.
What is the InChIKey of 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid?
The InChIKey is XOOBWELGDBVQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-28(26,27)19-9-7-15(8-10-19)12-20(23)22-11-3-6-18(14-22)16-4-2-5-17(13-16)21(24)25/h2,4-5,7-10,13,18H,3,6,11-12,14H2,1H3,(H,24,25).
What are the key properties of 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid?
3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid has a molecular weight of 401.48 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-methylsulfonylphenyl)acetyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72888588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).