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

C11H13ClF3NO2S — CID 65032817

IUPACN-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H13ClF3NO2S/c1-3-11(2,6-12)16-19(17,18)10-8(14)4-7(13)5-9(10)15/h4-5,16H,3,6H2,1-2H3
InChIKeyLQYXQDAOVJVZJS-UHFFFAOYSA-N
MW315.74 g/mol
LogP2.79
Rot. Bonds5

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

N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide (PubChem CID 65032817) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide
PubChem CID65032817
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC NameN-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide
SMILESCCC(C)(CCl)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C11H13ClF3NO2S/c1-3-11(2,6-12)16-19(17,18)10-8(14)4-7(13)5-9(10)15/h4-5,16H,3,6H2,1-2H3
InChIKeyLQYXQDAOVJVZJS-UHFFFAOYSA-N
XLogP2.79
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide?
The IUPAC name of N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide (CID 65032817) is N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide.
What is the SMILES notation for N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide?
The canonical SMILES for N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide is CCC(C)(CCl)NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide?
The InChIKey is LQYXQDAOVJVZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-3-11(2,6-12)16-19(17,18)10-8(14)4-7(13)5-9(10)15/h4-5,16H,3,6H2,1-2H3.
What are the key properties of N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide?
N-(1-chloro-2-methylbutan-2-yl)-2,4,6-trifluorobenzenesulfonamide has a molecular weight of 315.74 g/mol, XLogP of 2.79, 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)-2,4,6-trifluorobenzenesulfonamide is sourced from PubChem (CID 65032817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).