N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide

C12H15ClF3NO2S — CID 106170164

IUPACN-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H15ClF3NO2S/c1-3-12(2,4-5-13)17-20(18,19)11-9(15)6-8(14)7-10(11)16/h6-7,17H,3-5H2,1-2H3
InChIKeySPOIPYVKLZPLRH-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.18
Rot. Bonds6

About N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide

N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide (PubChem CID 106170164) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide
PubChem CID106170164
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC NameN-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(C)(CCCl)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H15ClF3NO2S/c1-3-12(2,4-5-13)17-20(18,19)11-9(15)6-8(14)7-10(11)16/h6-7,17H,3-5H2,1-2H3
InChIKeySPOIPYVKLZPLRH-UHFFFAOYSA-N
XLogP3.18
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.18
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-fluoro-2,6-dimethyl-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106328497
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2,4,6-trifluorobenzenesulfonamide
CID 107868321
N-(1-amino-3-methylpentan-3-yl)-2,5-difluorobenzenesulfonamide
CID 106165234
N-(1-chloro-2-methylbutan-2-yl)-2-fluoro-5-methylsulfonylbenzenesulfonamide
CID 65032315
N-(4-amino-2,2-dimethylbutyl)-2,4,6-trifluorobenzenesulfonamide
CID 106141646
2-methyl-2-[(2,4,6-trifluorophenyl)sulfonylamino]propanethioamide
CID 61119447
N-(1-chloro-2-methylbutan-2-yl)-3,4-difluorobenzenesulfonamide
CID 65032918
N-(1-amino-2-methylbutan-2-yl)-2,4-difluorobenzenesulfonamide
CID 61133614
2,4,6-trifluoro-N-propylbenzenesulfonamide
CID 60971458
3-chloro-4-fluoro-N-(1-hydroxy-3-methylpentan-3-yl)benzenesulfonamide
CID 106169609
N-(1-chloro-3-methylpentan-3-yl)-3-fluoro-5-methylbenzamide
CID 106168756
N-(1-chloro-3-methylpentan-3-yl)-8λ4-thia-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaene-2-sulfonamide
CID 106170260

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide (CID 106170164) is N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide is CCC(C)(CCCl)NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is SPOIPYVKLZPLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-3-12(2,4-5-13)17-20(18,19)11-9(15)6-8(14)7-10(11)16/h6-7,17H,3-5H2,1-2H3.
What are the key properties of N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide?
N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 329.77 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-methylpentan-3-yl)-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 106170164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).