1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid

C16H21NO5S — CID 119166185

IUPAC1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO5S/c1-2-23(21,22)14-5-3-12(4-6-14)11-15(18)17-9-7-13(8-10-17)16(19)20/h3-6,13H,2,7-11H2,1H3,(H,19,20)
InChIKeySPBGBPMJQPSVAK-UHFFFAOYSA-N
MW339.41 g/mol
LogP1.35
Rot. Bonds5

About 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid

1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 119166185) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
PubChem CID119166185
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CC(=O)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H21NO5S/c1-2-23(21,22)14-5-3-12(4-6-14)11-15(18)17-9-7-13(8-10-17)16(19)20/h3-6,13H,2,7-11H2,1H3,(H,19,20)
InChIKeySPBGBPMJQPSVAK-UHFFFAOYSA-N
XLogP1.35
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-hydroxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 28934157
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229254
(3R)-1-(4-ethylsulfonylbenzoyl)pyrrolidine-3-carboxylic acid
CID 125134918
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
lithium 1-[2-(4-fluorophenyl)acetyl]piperidine-4-carboxylate
CID 21304004
1-(4-ethylsulfonylphenyl)-2-methylpiperidine-4-carboxylic acid
CID 106742703
1-[2-(4-methoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63006760
bis[1-(4-ethylsulfonylphenyl)piperidin-4-yl]methanone
CID 174945351
1-(4-acetylpiperidin-1-yl)-2-(4-chlorophenyl)ethanone
CID 110477076
1-(4-acetylpiperidin-1-yl)-2-(4-bromophenyl)ethanone
CID 112536855
ethyl 1-[2-(4-ethylphenyl)acetyl]piperidine-4-carboxylate
CID 99705064

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid (CID 119166185) is 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid is CCS(=O)(=O)c1ccc(CC(=O)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is SPBGBPMJQPSVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c1-2-23(21,22)14-5-3-12(4-6-14)11-15(18)17-9-7-13(8-10-17)16(19)20/h3-6,13H,2,7-11H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid?
1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 339.41 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-ethylsulfonylphenyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119166185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).