N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide

C13H18ClF2NO2S — CID 106146125

IUPACN-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
SMILESCC(C)(CCCCl)CNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18ClF2NO2S/c1-13(2,6-3-7-14)9-17-20(18,19)10-4-5-11(15)12(16)8-10/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyCIHMTJAYERPCDY-UHFFFAOYSA-N
MW325.81 g/mol
LogP3.29
Rot. Bonds7

About N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide

N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide (PubChem CID 106146125) has the molecular formula C13H18ClF2NO2S and a molecular weight of 325.81 g/mol. Its IUPAC name is N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
PubChem CID106146125
Molecular FormulaC13H18ClF2NO2S
Molecular Weight325.81 g/mol
Exact Mass325.07
IUPAC NameN-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
SMILESCC(C)(CCCCl)CNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H18ClF2NO2S/c1-13(2,6-3-7-14)9-17-20(18,19)10-4-5-11(15)12(16)8-10/h4-5,8,17H,3,6-7,9H2,1-2H3
InChIKeyCIHMTJAYERPCDY-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.81
LogP ≤ 53.29
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

4-bromo-N-(2,2-dimethylheptyl)-3-fluorobenzenesulfonamide
CID 107650334
2-chloro-N-(5-chloro-2,2-dimethylpentyl)-5-fluorobenzenesulfonamide
CID 106146182
2-chloro-N-(5-chloro-2,2-dimethylpentyl)benzenesulfonamide
CID 114149858
3,4-difluoro-N-(2-hydroxy-3-methoxy-2-methylpropyl)benzenesulfonamide
CID 90501120
2,5-dichloro-N-(5-chloro-2,2-dimethylpentyl)thiophene-3-sulfonamide
CID 114149844
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271
N-(5-amino-2,2-dimethylpentyl)-3-methylbenzenesulfonamide
CID 106141735
N-(5-chloro-2,2-dimethylpentyl)-5-methylthiophene-2-sulfonamide
CID 106146122
N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
CID 65032918
N-(5-bromo-2,2-dimethylpentyl)-2,5-difluorobenzenesulfonamide
CID 106146364
3-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-4-methoxybenzenesulfonamide
CID 115363072
6-chloro-N-(5-hydroxy-2,2-dimethylpentyl)pyridine-3-sulfonamide
CID 113347931

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide (CID 106146125) is N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide is CC(C)(CCCCl)CNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide?
The InChIKey is CIHMTJAYERPCDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClF2NO2S/c1-13(2,6-3-7-14)9-17-20(18,19)10-4-5-11(15)12(16)8-10/h4-5,8,17H,3,6-7,9H2,1-2H3.
What are the key properties of N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide?
N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide has a molecular weight of 325.81 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 106146125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).