3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid

C25H27FN2O5S — CID 22602716

IUPAC3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid
SMILESCC(CCOc1cccc(S(=O)(=O)CC(CC(=O)O)c2ccc(F)cc2)c1)Nc1ccccn1
InChIInChI=1S/C25H27FN2O5S/c1-18(28-24-7-2-3-13-27-24)12-14-33-22-5-4-6-23(16-22)34(31,32)17-20(15-25(29)30)19-8-10-21(26)11-9-19/h2-11,13,16,18,20H,12,14-15,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyHLNUELLFZCMDHL-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.52
Rot. Bonds12

About 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid

3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid (PubChem CID 22602716) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid
PubChem CID22602716
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid
SMILESCC(CCOc1cccc(S(=O)(=O)CC(CC(=O)O)c2ccc(F)cc2)c1)Nc1ccccn1
InChIInChI=1S/C25H27FN2O5S/c1-18(28-24-7-2-3-13-27-24)12-14-33-22-5-4-6-23(16-22)34(31,32)17-20(15-25(29)30)19-8-10-21(26)11-9-19/h2-11,13,16,18,20H,12,14-15,17H2,1H3,(H,27,28)(H,29,30)
InChIKeyHLNUELLFZCMDHL-UHFFFAOYSA-N
XLogP4.52
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid (CID 22602716) is 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid is CC(CCOc1cccc(S(=O)(=O)CC(CC(=O)O)c2ccc(F)cc2)c1)Nc1ccccn1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
The InChIKey is HLNUELLFZCMDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c1-18(28-24-7-2-3-13-27-24)12-14-33-22-5-4-6-23(16-22)34(31,32)17-20(15-25(29)30)19-8-10-21(26)11-9-19/h2-11,13,16,18,20H,12,14-15,17H2,1H3,(H,27,28)(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.52, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-4-[3-[3-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 22602716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).