N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide

C13H17BrF3NO2S — CID 106145755

IUPACN-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2S/c1-12(2,7-8-14)9-18-21(19,20)11-6-4-3-5-10(11)13(15,16)17/h3-6,18H,7-9H2,1-2H3
InChIKeyPUAFEEWMNHIULD-UHFFFAOYSA-N
MW388.25 g/mol
LogP3.79
Rot. Bonds6

About N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide

N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 106145755) has the molecular formula C13H17BrF3NO2S and a molecular weight of 388.25 g/mol. Its IUPAC name is N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide
PubChem CID106145755
Molecular FormulaC13H17BrF3NO2S
Molecular Weight388.25 g/mol
Exact Mass387.01
IUPAC NameN-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide
SMILESCC(C)(CCBr)CNS(=O)(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H17BrF3NO2S/c1-12(2,7-8-14)9-18-21(19,20)11-6-4-3-5-10(11)13(15,16)17/h3-6,18H,7-9H2,1-2H3
InChIKeyPUAFEEWMNHIULD-UHFFFAOYSA-N
XLogP3.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.25
LogP ≤ 53.79
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
[2,2-dimethyl-3-[[2-(trifluoromethyl)phenyl]sulfonylamino]propyl]-dimethylazanium
CID 8716900
N-ethyl-2-(trifluoromethyl)benzenesulfonamide
CID 43212836
N-(1-bromo-2-methylpropan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271978
N-(3-bromobutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 113271815
N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide
CID 114149778
3-methyl-4-[[2-(trifluoromethyl)phenyl]sulfonylamino]butanoic acid
CID 81067049
N-(5-bromopentan-2-yl)-2-(trifluoromethyl)benzenesulfonamide
CID 114294910
N-(2-hydroxy-3-methylbutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 115754908
N-(3-hydroxybutyl)-2-(trifluoromethyl)benzenesulfonamide
CID 64911010
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)-2-(trifluoromethyl)benzenesulfonamide
CID 114694184
2-bromo-N-(3-bromo-2,2-dimethylpropyl)benzenesulfonamide
CID 115365251

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide (CID 106145755) is N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide is CC(C)(CCBr)CNS(=O)(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is PUAFEEWMNHIULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3NO2S/c1-12(2,7-8-14)9-18-21(19,20)11-6-4-3-5-10(11)13(15,16)17/h3-6,18H,7-9H2,1-2H3.
What are the key properties of N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide?
N-(4-bromo-2,2-dimethylbutyl)-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 388.25 g/mol, XLogP of 3.79, 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)-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 106145755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).