N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide

C13H19BrFNO2S — CID 107158082

IUPACN-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H19BrFNO2S/c1-13(2,3)8-10(14)9-16-19(17,18)12-6-4-11(15)5-7-12/h4-7,10,16H,8-9H2,1-3H3
InChIKeyPKCJIHAQPAOFML-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.30
Rot. Bonds5

About N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide

N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide (PubChem CID 107158082) has the molecular formula C13H19BrFNO2S and a molecular weight of 352.27 g/mol. Its IUPAC name is N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
PubChem CID107158082
Molecular FormulaC13H19BrFNO2S
Molecular Weight352.27 g/mol
Exact Mass351.03
IUPAC NameN-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide
SMILESCC(C)(C)CC(Br)CNS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C13H19BrFNO2S/c1-13(2,3)8-10(14)9-16-19(17,18)12-6-4-11(15)5-7-12/h4-7,10,16H,8-9H2,1-3H3
InChIKeyPKCJIHAQPAOFML-UHFFFAOYSA-N
XLogP3.30
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.30
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-(2-bromo-4,4-dimethylpentyl)-1H-pyrazole-4-sulfonamide
CID 107158132
N-(2-bromo-4,4-dimethylpentyl)-2,4-dichloro-3-fluorobenzenesulfonamide
CID 107158110
N-(3-bromo-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 114298088
4-fluoro-N-(2-hydroxypropyl)benzenesulfonamide
CID 43394414
4-fluoro-N-[2-(methylamino)propyl]benzenesulfonamide
CID 103512475
N-(3-chloro-2-methylpropyl)-4-fluorobenzenesulfonamide
CID 65036723
N-(2-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 119988167
N-(3-amino-2-methylpropyl)-4-fluorobenzenesulfonamide;hydrochloride
CID 120582028
3-[(4-fluorophenyl)sulfonylamino]-2-methoxypropanoic acid
CID 104936683
N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997
N-(4-chloro-2-methylbutyl)-4-fluorobenzenesulfonamide
CID 66092046
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide (CID 107158082) is N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide is CC(C)(C)CC(Br)CNS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide?
The InChIKey is PKCJIHAQPAOFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrFNO2S/c1-13(2,3)8-10(14)9-16-19(17,18)12-6-4-11(15)5-7-12/h4-7,10,16H,8-9H2,1-3H3.
What are the key properties of N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide?
N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide has a molecular weight of 352.27 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 N-(2-bromo-4,4-dimethylpentyl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 107158082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).