5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide

C12H17BrFNO3S — CID 83234940

IUPAC5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide
SMILESCC(CCOc1ccc(F)c(Br)c1)CCS(N)(=O)=O
InChIInChI=1S/C12H17BrFNO3S/c1-9(5-7-19(15,16)17)4-6-18-10-2-3-12(14)11(13)8-10/h2-3,8-9H,4-7H2,1H3,(H2,15,16,17)
InChIKeyZEGWXDWPHQCDDZ-UHFFFAOYSA-N
MW354.24 g/mol
LogP2.67
Rot. Bonds7

About 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide

5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide (PubChem CID 83234940) has the molecular formula C12H17BrFNO3S and a molecular weight of 354.24 g/mol. Its IUPAC name is 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide.

Molecular Properties

Compound Name5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide
PubChem CID83234940
Molecular FormulaC12H17BrFNO3S
Molecular Weight354.24 g/mol
Exact Mass353.01
IUPAC Name5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide
SMILESCC(CCOc1ccc(F)c(Br)c1)CCS(N)(=O)=O
InChIInChI=1S/C12H17BrFNO3S/c1-9(5-7-19(15,16)17)4-6-18-10-2-3-12(14)11(13)8-10/h2-3,8-9H,4-7H2,1H3,(H2,15,16,17)
InChIKeyZEGWXDWPHQCDDZ-UHFFFAOYSA-N
XLogP2.67
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(2-bromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 104708673
3-(3-bromo-4-fluorophenoxy)-2-methylpropane-1-sulfonamide
CID 83234776
5-(2,5-dibromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 79406228
3-(3-bromo-4-fluorophenoxy)propane-1-sulfonyl chloride
CID 83235024
5-(2-bromo-6-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 83135238
4-(3-bromo-4-fluorophenoxy)butane-1-sulfonyl chloride
CID 83234939
3-(4-bromo-3-fluorophenoxy)propane-1-sulfonamide
CID 65202554
2-bromo-1-fluoro-4-(2-methylpentoxy)benzene
CID 83233407
2-bromo-1-fluoro-4-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 83232381
5-(4-bromo-3-fluorophenoxy)pentane-1-sulfonamide
CID 65202502
2-bromo-1-fluoro-4-(4-methoxybutoxy)benzene
CID 115903983
3-(3-bromo-4-fluorophenoxy)propane-1-thiol
CID 83238330

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide?
The IUPAC name of 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide (CID 83234940) is 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide.
What is the SMILES notation for 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide?
The canonical SMILES for 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide is CC(CCOc1ccc(F)c(Br)c1)CCS(N)(=O)=O.
What is the InChIKey of 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide?
The InChIKey is ZEGWXDWPHQCDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO3S/c1-9(5-7-19(15,16)17)4-6-18-10-2-3-12(14)11(13)8-10/h2-3,8-9H,4-7H2,1H3,(H2,15,16,17).
What are the key properties of 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide?
5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide has a molecular weight of 354.24 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-fluorophenoxy)-3-methylpentane-1-sulfonamide is sourced from PubChem (CID 83234940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).