N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide

C12H17BrFNO2S — CID 114149778

IUPACN-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H17BrFNO2S/c1-12(2,6-7-13)9-15-18(16,17)11-5-3-4-10(14)8-11/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyNWQPYEBSXXKNOX-UHFFFAOYSA-N
MW338.24 g/mol
LogP2.92
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide

N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide (PubChem CID 114149778) has the molecular formula C12H17BrFNO2S and a molecular weight of 338.24 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide
PubChem CID114149778
Molecular FormulaC12H17BrFNO2S
Molecular Weight338.24 g/mol
Exact Mass337.01
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C12H17BrFNO2S/c1-12(2,6-7-13)9-15-18(16,17)11-5-3-4-10(14)8-11/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyNWQPYEBSXXKNOX-UHFFFAOYSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 52.92
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

N-(4-bromo-2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 106145865
3-fluoro-N-[2-[(3-fluorophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 30170522
3-fluoro-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66179000
N-(4-bromo-2,2-dimethylbutyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 106145778
N-(2,2-difluoro-3-hydroxypropyl)-3-fluorobenzenesulfonamide
CID 104858703
3-fluoro-N-propylbenzenesulfonamide
CID 43212857
N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide
CID 106146364
N-(5-bromo-2,2-dimethylpentyl)-2,4-difluorobenzenesulfonamide
CID 106146325
N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 106145755
3-fluoro-N-[2-(2-fluorophenyl)-2-methoxypropyl]benzenesulfonamide
CID 90599225
N-(cyanomethyl)-3-fluorobenzenesulfonamide
CID 60707704
N-[[3-(bromomethyl)phenyl]methyl]-3-fluorobenzenesulfonamide
CID 114297989

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide (CID 114149778) is N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide is CC(C)(CCBr)CNS(=O)(=O)c1cccc(F)c1.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide?
The InChIKey is NWQPYEBSXXKNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrFNO2S/c1-12(2,6-7-13)9-15-18(16,17)11-5-3-4-10(14)8-11/h3-5,8,15H,6-7,9H2,1-2H3.
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide?
N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide has a molecular weight of 338.24 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide is sourced from PubChem (CID 114149778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).