N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide

C11H14BrF2NO2S — CID 114294704

IUPACN-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
SMILESCC(C)C(CBr)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H14BrF2NO2S/c1-7(2)10(6-12)15-18(16,17)11-4-3-8(13)5-9(11)14/h3-5,7,10,15H,6H2,1-2H3
InChIKeyAKCGVROJSYVCIT-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.66
Rot. Bonds5

About N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide

N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 114294704) has the molecular formula C11H14BrF2NO2S and a molecular weight of 342.21 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
PubChem CID114294704
Molecular FormulaC11H14BrF2NO2S
Molecular Weight342.21 g/mol
Exact Mass340.99
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
SMILESCC(C)C(CBr)NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C11H14BrF2NO2S/c1-7(2)10(6-12)15-18(16,17)11-4-3-8(13)5-9(11)14/h3-5,7,10,15H,6H2,1-2H3
InChIKeyAKCGVROJSYVCIT-UHFFFAOYSA-N
XLogP2.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 43502106
4-chloro-2-fluoro-N-(1-hydroxy-3-methylbutan-2-yl)benzenesulfonamide
CID 79255603
2,5-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]benzenesulfonamide
CID 79255910
2,5-difluoro-N-(1-hydroxy-4-methylpentan-3-yl)benzenesulfonamide
CID 71911251
N-[1-(4-chlorophenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 3816054
N-(1-chloro-4-methylpentan-3-yl)-4-fluoro-2-methylbenzenesulfonamide
CID 106356414
N-(1-bromo-4-methylpentan-3-yl)-4-fluorobenzenesulfonamide
CID 106356294
N-[1-(4-tert-butylphenyl)ethyl]-2,4-difluorobenzenesulfonamide
CID 22772322
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312
N-[3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]sulfamoyl]phenyl]acetamide
CID 79246647
2-bromo-4-fluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 47257541
N-(1-amino-3-methylbutan-2-yl)-4-fluoro-2-nitrobenzenesulfonamide
CID 65192922

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide (CID 114294704) is N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide is CC(C)C(CBr)NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is AKCGVROJSYVCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF2NO2S/c1-7(2)10(6-12)15-18(16,17)11-4-3-8(13)5-9(11)14/h3-5,7,10,15H,6H2,1-2H3.
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide?
N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 342.21 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 114294704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).