2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid

C20H25NO5S2 — CID 86584193

IUPAC2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid
SMILESCC(C(=O)O)(c1ccc(OCCN2CCCCC2)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H25NO5S2/c1-20(19(22)23,28(24,25)18-6-5-15-27-18)16-7-9-17(10-8-16)26-14-13-21-11-3-2-4-12-21/h5-10,15H,2-4,11-14H2,1H3,(H,22,23)
InChIKeyPGFYFMZTQOQIQB-UHFFFAOYSA-N
MW423.56 g/mol
LogP3.39
Rot. Bonds8

About 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid

2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid (PubChem CID 86584193) has the molecular formula C20H25NO5S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid
PubChem CID86584193
Molecular FormulaC20H25NO5S2
Molecular Weight423.56 g/mol
Exact Mass423.12
IUPAC Name2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid
SMILESCC(C(=O)O)(c1ccc(OCCN2CCCCC2)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C20H25NO5S2/c1-20(19(22)23,28(24,25)18-6-5-15-27-18)16-7-9-17(10-8-16)26-14-13-21-11-3-2-4-12-21/h5-10,15H,2-4,11-14H2,1H3,(H,22,23)
InChIKeyPGFYFMZTQOQIQB-UHFFFAOYSA-N
XLogP3.39
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethane;4-(2-piperidin-1-ylethoxy)benzoic acid
CID 142014809
2-(4-bromophenyl)sulfonyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 18416813
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperidine
CID 70865812
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
4-[4-(2-pyrrolidin-1-ylethoxy)phenoxy]benzoic acid
CID 18678227
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
methane;4-(2-piperidin-1-ylethoxy)benzoic acid;4-(2-piperidin-1-ylethoxy)benzoyl chloride
CID 161045120
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
CID 2232435
2-[4-(hydroxymethyl)phenyl]sulfanyl-2-methyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]propanoic acid
CID 71200590
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
3-[2-(azocan-1-yl)ethoxy]benzoic acid
CID 43532593

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid?
The IUPAC name of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid (CID 86584193) is 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid.
What is the SMILES notation for 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid?
The canonical SMILES for 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid is CC(C(=O)O)(c1ccc(OCCN2CCCCC2)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid?
The InChIKey is PGFYFMZTQOQIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO5S2/c1-20(19(22)23,28(24,25)18-6-5-15-27-18)16-7-9-17(10-8-16)26-14-13-21-11-3-2-4-12-21/h5-10,15H,2-4,11-14H2,1H3,(H,22,23).
What are the key properties of 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid?
2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid has a molecular weight of 423.56 g/mol, XLogP of 3.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-piperidin-1-ylethoxy)phenyl]-2-thiophen-2-ylsulfonylpropanoic acid is sourced from PubChem (CID 86584193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).