4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide

C12H17BrFNO2S — CID 113242574

IUPAC4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2S/c1-4-8(2)9(3)15-18(16,17)10-5-6-11(13)12(14)7-10/h5-9,15H,4H2,1-3H3
InChIKeyXVACDTZEHQTVKV-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.30
Rot. Bonds5

About 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide

4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide (PubChem CID 113242574) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
PubChem CID113242574
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC Name4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide
SMILESCCC(C)C(C)NS(=O)(=O)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H17BrFNO2S/c1-4-8(2)9(3)15-18(16,17)10-5-6-11(13)12(14)7-10/h5-9,15H,4H2,1-3H3
InChIKeyXVACDTZEHQTVKV-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
4-bromo-3-fluoro-N-heptan-4-ylbenzenesulfonamide
CID 130254293
4-bromo-3-fluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 103836294
4-bromo-3-fluoro-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 107649944
(2S)-2-[(4-bromo-3-fluorophenyl)sulfonylamino]butanoic acid
CID 104935577
3-(3-methylpentan-2-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958246
4-chloro-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 87610028
4-hydroxy-N-(3-methylpentan-2-yl)benzenesulfonamide
CID 54955559
4-bromo-N-(1-cyclohexylpropyl)-3-fluorobenzenesulfonamide
CID 107650272
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995
4-bromo-3-fluoro-N-[(1R)-1-phenylethyl]benzenesulfonamide
CID 103697593
3-[(4-bromo-3-fluorophenyl)sulfonylamino]-4-methylpentanoic acid
CID 104936328

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The IUPAC name of 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide (CID 113242574) is 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The canonical SMILES for 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide is CCC(C)C(C)NS(=O)(=O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
The InChIKey is XVACDTZEHQTVKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-4-8(2)9(3)15-18(16,17)10-5-6-11(13)12(14)7-10/h5-9,15H,4H2,1-3H3.
What are the key properties of 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide?
4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide has a molecular weight of 338.24 g/mol, XLogP of 3.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N-(3-methylpentan-2-yl)benzenesulfonamide is sourced from PubChem (CID 113242574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).