2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid

C14H19NO4S — CID 135263323

IUPAC2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid
SMILESCS(=O)(=O)C1CCN(c2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C14H19NO4S/c1-20(18,19)13-5-7-15(8-6-13)12-4-2-3-11(9-12)10-14(16)17/h2-4,9,13H,5-8,10H2,1H3,(H,16,17)
InChIKeyKXOMPYYMQZXIBP-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.33
Rot. Bonds4

About 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid

2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid (PubChem CID 135263323) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid
PubChem CID135263323
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid
SMILESCS(=O)(=O)C1CCN(c2cccc(CC(=O)O)c2)CC1
InChIInChI=1S/C14H19NO4S/c1-20(18,19)13-5-7-15(8-6-13)12-4-2-3-11(9-12)10-14(16)17/h2-4,9,13H,5-8,10H2,1H3,(H,16,17)
InChIKeyKXOMPYYMQZXIBP-UHFFFAOYSA-N
XLogP1.33
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(azepan-1-yl)phenyl]acetic acid
CID 79695336
1-(3-fluorophenyl)-4-methylsulfonylpiperidine
CID 138533528
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2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)phenyl]acetic acid
CID 84785315
2-[3-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-5-methylphenyl]acetic acid
CID 11682958
1-[3-[[methyl(2-methylpropanoyl)amino]methyl]phenyl]piperidine-4-carboxylic acid
CID 110495277
1-(3-piperazin-1-ylphenyl)propan-2-one
CID 123427717
2-[3-(3-methyl-2,5-dioxopyrrolidin-1-yl)phenyl]acetic acid
CID 65345446
2-[4-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]phenyl]acetic acid
CID 20991836
4-(4-methylsulfonylpiperidin-1-yl)aniline
CID 152771530
1-(4-methylsulfonylpiperidin-1-yl)-2-(4-phenylphenyl)ethanone
CID 90585167
2-[3-[4-(quinoline-4-carbonyl)piperazin-1-yl]phenyl]acetic acid
CID 22399354

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid (CID 135263323) is 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid is CS(=O)(=O)C1CCN(c2cccc(CC(=O)O)c2)CC1.
What is the InChIKey of 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid?
The InChIKey is KXOMPYYMQZXIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-20(18,19)13-5-7-15(8-6-13)12-4-2-3-11(9-12)10-14(16)17/h2-4,9,13H,5-8,10H2,1H3,(H,16,17).
What are the key properties of 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid?
2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid has a molecular weight of 297.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylsulfonylpiperidin-1-yl)phenyl]acetic acid is sourced from PubChem (CID 135263323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).