N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide

C11H14ClF2NO2S — CID 65032918

IUPACN-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14ClF2NO2S/c1-3-11(2,7-12)15-18(16,17)8-4-5-9(13)10(14)6-8/h4-6,15H,3,7H2,1-2H3
InChIKeyPHMOSPCASJMLAS-UHFFFAOYSA-N
MW297.75 g/mol
LogP2.65
Rot. Bonds5

About N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide

N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide (PubChem CID 65032918) has the molecular formula C11H14ClF2NO2S and a molecular weight of 297.75 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
PubChem CID65032918
Molecular FormulaC11H14ClF2NO2S
Molecular Weight297.75 g/mol
Exact Mass297.04
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C11H14ClF2NO2S/c1-3-11(2,7-12)15-18(16,17)8-4-5-9(13)10(14)6-8/h4-6,15H,3,7H2,1-2H3
InChIKeyPHMOSPCASJMLAS-UHFFFAOYSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 52.65
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-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 65032315
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
3-fluoro-N-(1-hydroxy-2-methylbutan-2-yl)-4-methoxybenzenesulfonamide
CID 64557210
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)-3-nitrobenzenesulfonamide
CID 106169656
N-(5-chloro-2,2-dimethylpentyl)-3,4-difluorobenzenesulfonamide
CID 106146125
4-chloro-N-[3-(chloromethyl)pentan-3-yl]benzenesulfonamide
CID 65032275
N-[2-(aminomethyl)-2-ethylbutyl]-3,4-difluorobenzenesulfonamide
CID 106251271
3-chloro-4-(hydroxymethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331656
4-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 841727
3,4-dichloro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169954
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide (CID 65032918) is N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide is CCC(C)(CCl)NS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide?
The InChIKey is PHMOSPCASJMLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF2NO2S/c1-3-11(2,7-12)15-18(16,17)8-4-5-9(13)10(14)6-8/h4-6,15H,3,7H2,1-2H3.
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide?
N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide has a molecular weight of 297.75 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide is sourced from PubChem (CID 65032918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).