2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide

C7H13F2NO3S2 — CID 177056967

IUPAC2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide
SMILESCSCCCNC(=O)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C7H13F2NO3S2/c1-14-5-3-4-10-6(11)7(8,9)15(2,12)13/h3-5H2,1-2H3,(H,10,11)
InChIKeyCQMXLLMYGAEKNO-UHFFFAOYSA-N
MW261.31 g/mol
LogP0.49
Rot. Bonds6

About 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide

2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide (PubChem CID 177056967) has the molecular formula C7H13F2NO3S2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide.

Molecular Properties

Compound Name2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide
PubChem CID177056967
Molecular FormulaC7H13F2NO3S2
Molecular Weight261.31 g/mol
Exact Mass261.03
IUPAC Name2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide
SMILESCSCCCNC(=O)C(F)(F)S(C)(=O)=O
InChIInChI=1S/C7H13F2NO3S2/c1-14-5-3-4-10-6(11)7(8,9)15(2,12)13/h3-5H2,1-2H3,(H,10,11)
InChIKeyCQMXLLMYGAEKNO-UHFFFAOYSA-N
XLogP0.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide 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 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide?
The IUPAC name of 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide (CID 177056967) is 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide.
What is the SMILES notation for 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide?
The canonical SMILES for 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide is CSCCCNC(=O)C(F)(F)S(C)(=O)=O.
What is the InChIKey of 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide?
The InChIKey is CQMXLLMYGAEKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13F2NO3S2/c1-14-5-3-4-10-6(11)7(8,9)15(2,12)13/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide?
2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide has a molecular weight of 261.31 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(3-methylsulfanylpropyl)-2-methylsulfonylacetamide is sourced from PubChem (CID 177056967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).