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

C25H27FN2O5S — CID 11420360

IUPAC3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid
SMILESO=C(O)CC(CS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5S/c26-21-11-9-19(10-12-21)20(16-25(29)30)18-34(31,32)23-7-5-6-22(17-23)33-15-4-3-14-28-24-8-1-2-13-27-24/h1-2,5-13,17,20H,3-4,14-16,18H2,(H,27,28)(H,29,30)
InChIKeyCSDMWGXIOYXJGO-UHFFFAOYSA-N
MW486.57 g/mol
LogP4.52
Rot. Bonds13

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

3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid (PubChem CID 11420360) has the molecular formula C25H27FN2O5S and a molecular weight of 486.57 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid
PubChem CID11420360
Molecular FormulaC25H27FN2O5S
Molecular Weight486.57 g/mol
Exact Mass486.16
IUPAC Name3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid
SMILESO=C(O)CC(CS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccc(F)cc1
InChIInChI=1S/C25H27FN2O5S/c26-21-11-9-19(10-12-21)20(16-25(29)30)18-34(31,32)23-7-5-6-22(17-23)33-15-4-3-14-28-24-8-1-2-13-27-24/h1-2,5-13,17,20H,3-4,14-16,18H2,(H,27,28)(H,29,30)
InChIKeyCSDMWGXIOYXJGO-UHFFFAOYSA-N
XLogP4.52
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid (CID 11420360) is 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid is O=C(O)CC(CS(=O)(=O)c1cccc(OCCCCNc2ccccn2)c1)c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
The InChIKey is CSDMWGXIOYXJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN2O5S/c26-21-11-9-19(10-12-21)20(16-25(29)30)18-34(31,32)23-7-5-6-22(17-23)33-15-4-3-14-28-24-8-1-2-13-27-24/h1-2,5-13,17,20H,3-4,14-16,18H2,(H,27,28)(H,29,30).
What are the key properties of 3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid?
3-(4-fluorophenyl)-4-[3-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid has a molecular weight of 486.57 g/mol, XLogP of 4.52, 13 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-[4-(pyridin-2-ylamino)butoxy]phenyl]sulfonylbutanoic acid is sourced from PubChem (CID 11420360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).