(2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide

C12H11F3N2O4S — CID 95352920

IUPAC(2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c1-7(21-2)11(18)17-22(19,20)10-4-3-8(6-16)5-9(10)12(13,14)15/h3-5,7H,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyCIIRITNUGKGEIS-ZETCQYMHSA-N
MW336.29 g/mol
LogP1.42
Rot. Bonds4

About (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide

(2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide (PubChem CID 95352920) has the molecular formula C12H11F3N2O4S and a molecular weight of 336.29 g/mol. Its IUPAC name is (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide
PubChem CID95352920
Molecular FormulaC12H11F3N2O4S
Molecular Weight336.29 g/mol
Exact Mass336.04
IUPAC Name(2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide
SMILESCO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F
InChIInChI=1S/C12H11F3N2O4S/c1-7(21-2)11(18)17-22(19,20)10-4-3-8(6-16)5-9(10)12(13,14)15/h3-5,7H,1-2H3,(H,17,18)/t7-/m0/s1
InChIKeyCIIRITNUGKGEIS-ZETCQYMHSA-N
XLogP1.42
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide?
The IUPAC name of (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide (CID 95352920) is (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide.
What is the SMILES notation for (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide?
The canonical SMILES for (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide is CO[C@@H](C)C(=O)NS(=O)(=O)c1ccc(C#N)cc1C(F)(F)F.
What is the InChIKey of (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide?
The InChIKey is CIIRITNUGKGEIS-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11F3N2O4S/c1-7(21-2)11(18)17-22(19,20)10-4-3-8(6-16)5-9(10)12(13,14)15/h3-5,7H,1-2H3,(H,17,18)/t7-/m0/s1.
What are the key properties of (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide?
(2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide has a molecular weight of 336.29 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-cyano-2-(trifluoromethyl)phenyl]sulfonyl-2-methoxypropanamide is sourced from PubChem (CID 95352920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).