2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid

C13H16ClNO4S — CID 25220640

IUPAC2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClNO4S/c14-11-1-3-12(4-2-11)20(18,19)15-7-5-10(6-8-15)9-13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyUZDQUOZVACHLMK-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.22
Rot. Bonds4

About 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid

2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid (PubChem CID 25220640) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid
PubChem CID25220640
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H16ClNO4S/c14-11-1-3-12(4-2-11)20(18,19)15-7-5-10(6-8-15)9-13(16)17/h1-4,10H,5-9H2,(H,16,17)
InChIKeyUZDQUOZVACHLMK-UHFFFAOYSA-N
XLogP2.22
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid (CID 25220640) is 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid is O=C(O)CC1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid?
The InChIKey is UZDQUOZVACHLMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-11-1-3-12(4-2-11)20(18,19)15-7-5-10(6-8-15)9-13(16)17/h1-4,10H,5-9H2,(H,16,17).
What are the key properties of 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid?
2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid has a molecular weight of 317.79 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 25220640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).