2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid

C15H19F2NO4S — CID 136555412

IUPAC2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)CCc2c(F)cccc2F)C1
InChIInChI=1S/C15H19F2NO4S/c16-13-4-1-5-14(17)12(13)6-8-23(21,22)18-7-2-3-11(10-18)9-15(19)20/h1,4-5,11H,2-3,6-10H2,(H,19,20)
InChIKeyAGIUCDFTKPAQDC-UHFFFAOYSA-N
MW347.38 g/mol
LogP2.02
Rot. Bonds6

About 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid

2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid (PubChem CID 136555412) has the molecular formula C15H19F2NO4S and a molecular weight of 347.38 g/mol. Its IUPAC name is 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid
PubChem CID136555412
Molecular FormulaC15H19F2NO4S
Molecular Weight347.38 g/mol
Exact Mass347.10
IUPAC Name2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid
SMILESO=C(O)CC1CCCN(S(=O)(=O)CCc2c(F)cccc2F)C1
InChIInChI=1S/C15H19F2NO4S/c16-13-4-1-5-14(17)12(13)6-8-23(21,22)18-7-2-3-11(10-18)9-15(19)20/h1,4-5,11H,2-3,6-10H2,(H,19,20)
InChIKeyAGIUCDFTKPAQDC-UHFFFAOYSA-N
XLogP2.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid (CID 136555412) is 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid is O=C(O)CC1CCCN(S(=O)(=O)CCc2c(F)cccc2F)C1.
What is the InChIKey of 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid?
The InChIKey is AGIUCDFTKPAQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO4S/c16-13-4-1-5-14(17)12(13)6-8-23(21,22)18-7-2-3-11(10-18)9-15(19)20/h1,4-5,11H,2-3,6-10H2,(H,19,20).
What are the key properties of 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid?
2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid has a molecular weight of 347.38 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,6-difluorophenyl)ethylsulfonyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 136555412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).