3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid

C14H19NO4S — CID 3681498

IUPAC3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17)
InChIKeyGXSQIIWCZQSTIN-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.88
Rot. Bonds5

About 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid

3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid (PubChem CID 3681498) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid
PubChem CID3681498
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Name3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid
SMILESO=C(O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17)
InChIKeyGXSQIIWCZQSTIN-UHFFFAOYSA-N
XLogP1.88
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid?
The IUPAC name of 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid (CID 3681498) is 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid.
What is the SMILES notation for 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid?
The canonical SMILES for 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid is O=C(O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid?
The InChIKey is GXSQIIWCZQSTIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c16-14(17)9-6-12-4-7-13(8-5-12)20(18,19)15-10-2-1-3-11-15/h4-5,7-8H,1-3,6,9-11H2,(H,16,17).
What are the key properties of 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid?
3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-piperidin-1-ylsulfonylphenyl)propanoic acid is sourced from PubChem (CID 3681498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).