3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide

C16H15BrFNO5S — CID 57196590

IUPAC3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)C(CC(N)=O)Oc1ccccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO5S/c1-25(21,22)16(9-15(19)20)24-14-5-3-2-4-13(14)23-12-7-6-10(17)8-11(12)18/h2-8,16H,9H2,1H3,(H2,19,20)
InChIKeyFLSASYXFCMJSDO-UHFFFAOYSA-N
MW432.27 g/mol
LogP3.01
Rot. Bonds7

About 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide

3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide (PubChem CID 57196590) has the molecular formula C16H15BrFNO5S and a molecular weight of 432.27 g/mol. Its IUPAC name is 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide.

Molecular Properties

Compound Name3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide
PubChem CID57196590
Molecular FormulaC16H15BrFNO5S
Molecular Weight432.27 g/mol
Exact Mass430.98
IUPAC Name3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide
SMILESCS(=O)(=O)C(CC(N)=O)Oc1ccccc1Oc1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO5S/c1-25(21,22)16(9-15(19)20)24-14-5-3-2-4-13(14)23-12-7-6-10(17)8-11(12)18/h2-8,16H,9H2,1H3,(H2,19,20)
InChIKeyFLSASYXFCMJSDO-UHFFFAOYSA-N
XLogP3.01
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.27
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide?
The IUPAC name of 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide (CID 57196590) is 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide.
What is the SMILES notation for 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide?
The canonical SMILES for 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide is CS(=O)(=O)C(CC(N)=O)Oc1ccccc1Oc1ccc(Br)cc1F.
What is the InChIKey of 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide?
The InChIKey is FLSASYXFCMJSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO5S/c1-25(21,22)16(9-15(19)20)24-14-5-3-2-4-13(14)23-12-7-6-10(17)8-11(12)18/h2-8,16H,9H2,1H3,(H2,19,20).
What are the key properties of 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide?
3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide has a molecular weight of 432.27 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromo-2-fluorophenoxy)phenoxy]-3-methylsulfonylpropanamide is sourced from PubChem (CID 57196590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).