N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide

C11H11ClF3NO3S — CID 84595864

IUPACN-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCS(=O)(=O)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO3S/c12-8-4-1-2-5-9(8)20(18,19)7-3-6-16-10(17)11(13,14)15/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKeyUZKMULLIQAZYJU-UHFFFAOYSA-N
MW329.73 g/mol
LogP2.18
Rot. Bonds5

About N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide

N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide (PubChem CID 84595864) has the molecular formula C11H11ClF3NO3S and a molecular weight of 329.73 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide
PubChem CID84595864
Molecular FormulaC11H11ClF3NO3S
Molecular Weight329.73 g/mol
Exact Mass329.01
IUPAC NameN-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide
SMILESO=C(NCCCS(=O)(=O)c1ccccc1Cl)C(F)(F)F
InChIInChI=1S/C11H11ClF3NO3S/c12-8-4-1-2-5-9(8)20(18,19)7-3-6-16-10(17)11(13,14)15/h1-2,4-5H,3,6-7H2,(H,16,17)
InChIKeyUZKMULLIQAZYJU-UHFFFAOYSA-N
XLogP2.18
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide 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-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide (CID 84595864) is N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide is O=C(NCCCS(=O)(=O)c1ccccc1Cl)C(F)(F)F.
What is the InChIKey of N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide?
The InChIKey is UZKMULLIQAZYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3NO3S/c12-8-4-1-2-5-9(8)20(18,19)7-3-6-16-10(17)11(13,14)15/h1-2,4-5H,3,6-7H2,(H,16,17).
What are the key properties of N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide?
N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide has a molecular weight of 329.73 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)sulfonylpropyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 84595864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).