4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide

C11H12BrF2NO2S — CID 97051469

IUPAC4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide
SMILESC[S@@](=O)CCCNC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H12BrF2NO2S/c1-18(17)4-2-3-15-11(16)10-8(13)5-7(12)6-9(10)14/h5-6H,2-4H2,1H3,(H,15,16)/t18-/m1/s1
InChIKeyPUSRJJYBWCNEOY-GOSISDBHSA-N
MW340.19 g/mol
LogP2.23
Rot. Bonds5

About 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide

4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide (PubChem CID 97051469) has the molecular formula C11H12BrF2NO2S and a molecular weight of 340.19 g/mol. Its IUPAC name is 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide.

Molecular Properties

Compound Name4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide
PubChem CID97051469
Molecular FormulaC11H12BrF2NO2S
Molecular Weight340.19 g/mol
Exact Mass338.97
IUPAC Name4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide
SMILESC[S@@](=O)CCCNC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H12BrF2NO2S/c1-18(17)4-2-3-15-11(16)10-8(13)5-7(12)6-9(10)14/h5-6H,2-4H2,1H3,(H,15,16)/t18-/m1/s1
InChIKeyPUSRJJYBWCNEOY-GOSISDBHSA-N
XLogP2.23
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-6-fluoro-N-(3-methylsulfinylpropyl)benzamide
CID 115679027
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
5-amino-2,4-difluoro-N-(3-methylsulfinylpropyl)benzamide
CID 113487107
2-bromo-N-(3-methylsulfinylpropyl)benzamide
CID 115619981
3,5-dihydroxy-N-(3-methylsulfinylpropyl)benzamide
CID 103895676
4-bromo-2,6-difluoro-N-(3-pyrazol-1-ylpropyl)benzamide
CID 115686657
3-bromo-4-chloro-N-(3-methylsulfinylpropyl)benzamide
CID 103842015
3-fluoro-N-(3-methylsulfinylpropyl)pyridine-4-carboxamide
CID 115646493
4-bromo-N-(3-bromo-4-methoxybutyl)-2,6-difluorobenzamide
CID 106244885
5-amino-2,4-dimethyl-N-(3-methylsulfinylpropyl)benzamide
CID 102705947
N-(6-bromohexyl)-2,4,6-trifluorobenzamide
CID 107847891
4-bromo-N-(5-bromo-2,2-dimethylpentyl)-2,6-difluorobenzamide
CID 106145101

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide?
The IUPAC name of 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide (CID 97051469) is 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide.
What is the SMILES notation for 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide?
The canonical SMILES for 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide is C[S@@](=O)CCCNC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide?
The InChIKey is PUSRJJYBWCNEOY-GOSISDBHSA-N. The full InChI is InChI=1S/C11H12BrF2NO2S/c1-18(17)4-2-3-15-11(16)10-8(13)5-7(12)6-9(10)14/h5-6H,2-4H2,1H3,(H,15,16)/t18-/m1/s1.
What are the key properties of 4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide?
4-bromo-2,6-difluoro-N-[3-[(R)-methylsulfinyl]propyl]benzamide has a molecular weight of 340.19 g/mol, XLogP of 2.23, 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-[3-[(R)-methylsulfinyl]propyl]benzamide is sourced from PubChem (CID 97051469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).