3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide

C12H14F3NO3S2 — CID 9034328

IUPAC3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide
SMILESNC(=O)CCS(=O)(=O)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3S2/c13-12(14,15)9-2-1-3-10(8-9)20-5-7-21(18,19)6-4-11(16)17/h1-3,8H,4-7H2,(H2,16,17)
InChIKeyXOFLUFDUWBYSHF-UHFFFAOYSA-N
MW341.38 g/mol
LogP2.09
Rot. Bonds7

About 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide

3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide (PubChem CID 9034328) has the molecular formula C12H14F3NO3S2 and a molecular weight of 341.38 g/mol. Its IUPAC name is 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide.

Molecular Properties

Compound Name3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide
PubChem CID9034328
Molecular FormulaC12H14F3NO3S2
Molecular Weight341.38 g/mol
Exact Mass341.04
IUPAC Name3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide
SMILESNC(=O)CCS(=O)(=O)CCSc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H14F3NO3S2/c13-12(14,15)9-2-1-3-10(8-9)20-5-7-21(18,19)6-4-11(16)17/h1-3,8H,4-7H2,(H2,16,17)
InChIKeyXOFLUFDUWBYSHF-UHFFFAOYSA-N
XLogP2.09
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide with MolForge

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

Launch Full Analysis

Related Compounds

2-((4-Methylphenyl)sulfonyl)acetamide
CID 104164
2-[(4-Sulfamoylphenyl)methylsulfanyl]acetamide
CID 44343753
N-Hydroxy-3-(4-trifluoromethyl-benzenesulfonyl)-propionamide
CID 44404480
2-[[4-(Trifluoromethyl)phenyl]sulphonyl]ethanethioamide
CID 2744227
2-(4-Phenylbutylsulfonyl)acetamide
CID 479453
3-(Benzylsulfonyl)-2-methylpropanamide
CID 335544
(3-Amino-3-oxopropyl)-dimethylsulfanium;4-methylbenzenesulfonate
CID 10756988
2-[(4-Fluorophenyl)methylsulfonyl]acetamide
CID 45892024
N-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpropanamide
CID 53596806
N-[4-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-2-methylsulfanylpropanamide
CID 72021214
2-Benzylsulfonylacetamide
CID 18474261
2-[[2-(Trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 47206613

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide?
The IUPAC name of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide (CID 9034328) is 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide.
What is the SMILES notation for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide?
The canonical SMILES for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide is NC(=O)CCS(=O)(=O)CCSc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide?
The InChIKey is XOFLUFDUWBYSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S2/c13-12(14,15)9-2-1-3-10(8-9)20-5-7-21(18,19)6-4-11(16)17/h1-3,8H,4-7H2,(H2,16,17).
What are the key properties of 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide?
3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide has a molecular weight of 341.38 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfonyl]propanamide is sourced from PubChem (CID 9034328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).