N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide

C13H18BrF2NO2S — CID 106146364

IUPACN-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide
SMILESCC(C)(CCCBr)CNS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H18BrF2NO2S/c1-13(2,6-3-7-14)9-17-20(18,19)12-8-10(15)4-5-11(12)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyVDERBFADMGPFAJ-UHFFFAOYSA-N
MW370.26 g/mol
LogP3.44
Rot. Bonds7

About N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide

N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide (PubChem CID 106146364) has the molecular formula C13H18BrF2NO2S and a molecular weight of 370.26 g/mol. Its IUPAC name is N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide
PubChem CID106146364
Molecular FormulaC13H18BrF2NO2S
Molecular Weight370.26 g/mol
Exact Mass369.02
IUPAC NameN-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide
SMILESCC(C)(CCCBr)CNS(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C13H18BrF2NO2S/c1-13(2,6-3-7-14)9-17-20(18,19)12-8-10(15)4-5-11(12)16/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyVDERBFADMGPFAJ-UHFFFAOYSA-N
XLogP3.44
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.26
LogP ≤ 53.44
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-(5-bromo-2,2-dimethylpentyl)-2,4-difluorobenzenesulfonamide
CID 106146325
N-(5-amino-2,2-dimethylpentyl)-5-fluoro-2-methylbenzenesulfonamide
CID 106141876
N-[3-(dimethylamino)-2,2-dimethylpropyl]-2,5-difluorobenzenesulfonamide
CID 9236304
2-chloro-N-(5-chloro-2,2-dimethylpentyl)-5-fluorobenzenesulfonamide
CID 106146182
N-(4-bromo-2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 106145865
N-(2-cyclopropyl-2-hydroxypropyl)-2,5-difluorobenzenesulfonamide
CID 90499360
N-(4-bromo-2,2-dimethylbutyl)-3-fluorobenzenesulfonamide
CID 114149778
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
N-[2-(2-bromoethoxy)ethyl]-2,5-difluorobenzenesulfonamide
CID 113271438
2-bromo-N-(5-bromo-2,2-dimethylpentyl)-5-fluorobenzamide
CID 114149717
2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-5-methylbenzenesulfonamide
CID 115362967
N-(4-bromopentyl)-2,5-difluorobenzenesulfonamide
CID 106135621

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide (CID 106146364) is N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide is CC(C)(CCCBr)CNS(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide?
The InChIKey is VDERBFADMGPFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrF2NO2S/c1-13(2,6-3-7-14)9-17-20(18,19)12-8-10(15)4-5-11(12)16/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide?
N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide has a molecular weight of 370.26 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 106146364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).