4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide

C12H14BrF2NO2S — CID 115687743

IUPAC4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCC(CCS(C)=O)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO2S/c1-7(3-4-19(2)18)16-12(17)11-9(14)5-8(13)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyHYYURVQULCRZQC-UHFFFAOYSA-N
MW354.22 g/mol
LogP2.61
Rot. Bonds5

About 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide

4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide (PubChem CID 115687743) has the molecular formula C12H14BrF2NO2S and a molecular weight of 354.22 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
PubChem CID115687743
Molecular FormulaC12H14BrF2NO2S
Molecular Weight354.22 g/mol
Exact Mass352.99
IUPAC Name4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
SMILESCC(CCS(C)=O)NC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C12H14BrF2NO2S/c1-7(3-4-19(2)18)16-12(17)11-9(14)5-8(13)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17)
InChIKeyHYYURVQULCRZQC-UHFFFAOYSA-N
XLogP2.61
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-(1-bromopropan-2-yl)-2,6-difluorobenzamide
CID 114310689
4-bromo-N-(5-bromopentan-2-yl)-2,6-difluorobenzamide
CID 113276091
4-bromo-2,6-difluoro-N-(4-methylsulfanylbutan-2-yl)benzamide
CID 75378516
4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide
CID 97051469
5-bromo-2-hydroxy-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 103722599
4-bromo-N-(1-ethylsulfanylpropan-2-yl)-2,6-difluorobenzamide
CID 115686786
4-bromo-N-(4-methylsulfinylbutan-2-yl)-1-propan-2-ylpyrrole-2-carboxamide
CID 115674273
2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 103772020
4-bromo-N-but-3-yn-2-yl-2,6-difluorobenzamide
CID 114389970
5-bromo-N-(4-methylsulfinylbutan-2-yl)furan-2-carboxamide
CID 115667810
3-amino-2,5-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 107121447
2-amino-6-fluoro-N-(4-methylsulfinylbutan-2-yl)-3-nitrobenzamide
CID 107123362

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
The IUPAC name of 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide (CID 115687743) is 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
The canonical SMILES for 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide is CC(CCS(C)=O)NC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
The InChIKey is HYYURVQULCRZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2NO2S/c1-7(3-4-19(2)18)16-12(17)11-9(14)5-8(13)6-10(11)15/h5-7H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide?
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide has a molecular weight of 354.22 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide is sourced from PubChem (CID 115687743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).