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

C13H13F3N2O3S — CID 51086080

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
SMILESCCC(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3S/c1-3-8(2)12(19)18-22(20,21)10-5-4-9(7-17)11(6-10)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,18,19)
InChIKeyKOXNXBJZNBJVES-UHFFFAOYSA-N
MW334.32 g/mol
LogP2.43
Rot. Bonds4

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

N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide (PubChem CID 51086080) has the molecular formula C13H13F3N2O3S and a molecular weight of 334.32 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
PubChem CID51086080
Molecular FormulaC13H13F3N2O3S
Molecular Weight334.32 g/mol
Exact Mass334.06
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
SMILESCCC(C)C(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O3S/c1-3-8(2)12(19)18-22(20,21)10-5-4-9(7-17)11(6-10)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,18,19)
InChIKeyKOXNXBJZNBJVES-UHFFFAOYSA-N
XLogP2.43
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.32
LogP ≤ 52.43
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-methylbutanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide (CID 51086080) is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide is CCC(C)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-methylbutanamide?
The InChIKey is KOXNXBJZNBJVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O3S/c1-3-8(2)12(19)18-22(20,21)10-5-4-9(7-17)11(6-10)13(14,15)16/h4-6,8H,3H2,1-2H3,(H,18,19).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide has a molecular weight of 334.32 g/mol, XLogP of 2.43, 4 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-methylbutanamide is sourced from PubChem (CID 51086080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).