N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide

C12H11F3N2O3S — CID 47052126

IUPACN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O3S/c1-2-3-11(18)17-21(19,20)9-5-4-8(7-16)10(6-9)12(13,14)15/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyZQHRSTJSZTUAKH-UHFFFAOYSA-N
MW320.29 g/mol
LogP2.18
Rot. Bonds4

About N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide

N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide (PubChem CID 47052126) has the molecular formula C12H11F3N2O3S and a molecular weight of 320.29 g/mol. Its IUPAC name is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide.

Molecular Properties

Compound NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide
PubChem CID47052126
Molecular FormulaC12H11F3N2O3S
Molecular Weight320.29 g/mol
Exact Mass320.04
IUPAC NameN-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide
SMILESCCCC(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1
InChIInChI=1S/C12H11F3N2O3S/c1-2-3-11(18)17-21(19,20)9-5-4-8(7-16)10(6-9)12(13,14)15/h4-6H,2-3H2,1H3,(H,17,18)
InChIKeyZQHRSTJSZTUAKH-UHFFFAOYSA-N
XLogP2.18
TPSA87.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.29
LogP ≤ 52.18
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]sulfonylbutanamide?
The IUPAC name of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide (CID 47052126) is N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide.
What is the SMILES notation for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide?
The canonical SMILES for N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide is CCCC(=O)NS(=O)(=O)c1ccc(C#N)c(C(F)(F)F)c1.
What is the InChIKey of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide?
The InChIKey is ZQHRSTJSZTUAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O3S/c1-2-3-11(18)17-21(19,20)9-5-4-8(7-16)10(6-9)12(13,14)15/h4-6H,2-3H2,1H3,(H,17,18).
What are the key properties of N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide?
N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonylbutanamide has a molecular weight of 320.29 g/mol, XLogP of 2.18, 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]sulfonylbutanamide is sourced from PubChem (CID 47052126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).