3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide

C12H15BrFNOS — CID 106547482

IUPAC3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
SMILESCCSCC(C)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H15BrFNOS/c1-3-17-7-8(2)15-12(16)9-5-4-6-10(13)11(9)14/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyXBYSTLBJFDABDB-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.46
Rot. Bonds5

About 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide

3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide (PubChem CID 106547482) has the molecular formula C12H15BrFNOS and a molecular weight of 320.23 g/mol. Its IUPAC name is 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide.

Molecular Properties

Compound Name3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
PubChem CID106547482
Molecular FormulaC12H15BrFNOS
Molecular Weight320.23 g/mol
Exact Mass319.00
IUPAC Name3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
SMILESCCSCC(C)NC(=O)c1cccc(Br)c1F
InChIInChI=1S/C12H15BrFNOS/c1-3-17-7-8(2)15-12(16)9-5-4-6-10(13)11(9)14/h4-6,8H,3,7H2,1-2H3,(H,15,16)
InChIKeyXBYSTLBJFDABDB-UHFFFAOYSA-N
XLogP3.46
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(1-ethylsulfanylpropan-2-yl)-2,3-difluorobenzamide
CID 115662280
N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide
CID 115662245
3-bromo-2-fluoro-N-(6-methylheptan-2-yl)benzamide
CID 107951723
3-amino-2-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 113498897
3-bromo-N-(5-chloropentan-2-yl)-2-fluorobenzamide
CID 107956694
3-bromo-N-(1-cyclopropylpropan-2-yl)-2-fluorobenzamide
CID 106544532
3-bromo-2-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]benzamide
CID 106544298
2,4-dibromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 103883078
(2R)-2-[(3-bromo-2-fluorobenzoyl)amino]propanoic acid
CID 107949095
N-(1-aminobutan-2-yl)-3-bromo-2-fluorobenzamide
CID 107956165
4-bromo-N-(1-ethylsulfanylpropan-2-yl)benzamide
CID 115662215
3-bromo-2-chloro-N-(4-ethylsulfanylbutan-2-yl)benzamide
CID 113362656

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide?
The IUPAC name of 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide (CID 106547482) is 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide.
What is the SMILES notation for 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide?
The canonical SMILES for 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide is CCSCC(C)NC(=O)c1cccc(Br)c1F.
What is the InChIKey of 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide?
The InChIKey is XBYSTLBJFDABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNOS/c1-3-17-7-8(2)15-12(16)9-5-4-6-10(13)11(9)14/h4-6,8H,3,7H2,1-2H3,(H,15,16).
What are the key properties of 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide?
3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide has a molecular weight of 320.23 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-ethylsulfanylpropan-2-yl)-2-fluorobenzamide is sourced from PubChem (CID 106547482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).