3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid

C14H21NO4S2 — CID 62218191

IUPAC3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C14H21NO4S2/c1-10-9-13(11(2)20-10)21(18,19)15-7-5-12(6-8-15)3-4-14(16)17/h9,12H,3-8H2,1-2H3,(H,16,17)
InChIKeyOJDHTWWJWOHDCF-UHFFFAOYSA-N
MW331.46 g/mol
LogP2.63
Rot. Bonds5

About 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid

3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid (PubChem CID 62218191) has the molecular formula C14H21NO4S2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
PubChem CID62218191
Molecular FormulaC14H21NO4S2
Molecular Weight331.46 g/mol
Exact Mass331.09
IUPAC Name3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid
SMILESCc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c(C)s1
InChIInChI=1S/C14H21NO4S2/c1-10-9-13(11(2)20-10)21(18,19)15-7-5-12(6-8-15)3-4-14(16)17/h9,12H,3-8H2,1-2H3,(H,16,17)
InChIKeyOJDHTWWJWOHDCF-UHFFFAOYSA-N
XLogP2.63
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid (CID 62218191) is 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid is Cc1cc(S(=O)(=O)N2CCC(CCC(=O)O)CC2)c(C)s1.
What is the InChIKey of 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid?
The InChIKey is OJDHTWWJWOHDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S2/c1-10-9-13(11(2)20-10)21(18,19)15-7-5-12(6-8-15)3-4-14(16)17/h9,12H,3-8H2,1-2H3,(H,16,17).
What are the key properties of 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid?
3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid has a molecular weight of 331.46 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethylthiophen-3-yl)sulfonylpiperidin-4-yl]propanoic acid is sourced from PubChem (CID 62218191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).