N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide

C14H15F3N2O3S — CID 51086078

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide
SMILESCCC(CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O3S/c1-3-9(4-2)13(20)19-23(21,22)11-6-5-10(8-18)12(7-11)14(15,16)17/h5-7,9H,3-4H2,1-2H3,(H,19,20)
InChIKeyZFGQBMBZIBXWBS-UHFFFAOYSA-N
MW348.35 g/mol
LogP2.82
Rot. Bonds5

About N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide (PubChem CID 51086078) has the molecular formula C14H15F3N2O3S and a molecular weight of 348.35 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide
PubChem CID51086078
Molecular FormulaC14H15F3N2O3S
Molecular Weight348.35 g/mol
Exact Mass348.08
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide
SMILESCCC(CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C14H15F3N2O3S/c1-3-9(4-2)13(20)19-23(21,22)11-6-5-10(8-18)12(7-11)14(15,16)17/h5-7,9H,3-4H2,1-2H3,(H,19,20)
InChIKeyZFGQBMBZIBXWBS-UHFFFAOYSA-N
XLogP2.82
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.35
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide (CID 51086078) is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide is CCC(CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide?
The InChIKey is ZFGQBMBZIBXWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O3S/c1-3-9(4-2)13(20)19-23(21,22)11-6-5-10(8-18)12(7-11)14(15,16)17/h5-7,9H,3-4H2,1-2H3,(H,19,20).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide has a molecular weight of 348.35 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-ethylbutanamide is sourced from PubChem (CID 51086078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).