N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide

C12H15ClF3NO2S — CID 65032933

IUPACN-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H15ClF3NO2S/c1-3-12(4-2,7-13)17-20(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,3-4,7H2,1-2H3
InChIKeyHFVGEIOJMNHIPZ-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.18
Rot. Bonds6

About N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide

N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide (PubChem CID 65032933) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide
PubChem CID65032933
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC NameN-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(CC)(CCl)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C12H15ClF3NO2S/c1-3-12(4-2,7-13)17-20(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,3-4,7H2,1-2H3
InChIKeyHFVGEIOJMNHIPZ-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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Frequently Asked Questions

What is the IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide (CID 65032933) is N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide is CCC(CC)(CCl)NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is HFVGEIOJMNHIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-3-12(4-2,7-13)17-20(18,19)11-9(15)5-8(14)6-10(11)16/h5-6,17H,3-4,7H2,1-2H3.
What are the key properties of N-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide?
N-[3-(chloromethyl)pentan-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-[3-(chloromethyl)pentan-3-yl]-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 65032933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).