(2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide

C12H13F4NO4S — CID 95615092

IUPAC(2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H13F4NO4S/c1-3-21-7(2)11(18)17-22(19,20)10-5-4-8(13)6-9(10)12(14,15)16/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyXJDCSORQOCPJKG-ZETCQYMHSA-N
MW343.30 g/mol
LogP2.07
Rot. Bonds5

About (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide

(2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide (PubChem CID 95615092) has the molecular formula C12H13F4NO4S and a molecular weight of 343.30 g/mol. Its IUPAC name is (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide.

Molecular Properties

Compound Name(2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide
PubChem CID95615092
Molecular FormulaC12H13F4NO4S
Molecular Weight343.30 g/mol
Exact Mass343.05
IUPAC Name(2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide
SMILESCCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C12H13F4NO4S/c1-3-21-7(2)11(18)17-22(19,20)10-5-4-8(13)6-9(10)12(14,15)16/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyXJDCSORQOCPJKG-ZETCQYMHSA-N
XLogP2.07
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.30
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide?
The IUPAC name of (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide (CID 95615092) is (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide.
What is the SMILES notation for (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide?
The canonical SMILES for (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide is CCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(F)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide?
The InChIKey is XJDCSORQOCPJKG-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H13F4NO4S/c1-3-21-7(2)11(18)17-22(19,20)10-5-4-8(13)6-9(10)12(14,15)16/h4-7H,3H2,1-2H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide?
(2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide has a molecular weight of 343.30 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-N-[4-fluoro-2-(trifluoromethyl)phenyl]sulfonylpropanamide is sourced from PubChem (CID 95615092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).