2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide

C13H17FN2O4S — CID 4586902

IUPAC2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4S/c1-9(17)15-12(7-8-21(2,19)20)13(18)16-11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyXEMYKTUMLKOSGA-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.70
Rot. Bonds6

About 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide

2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide (PubChem CID 4586902) has the molecular formula C13H17FN2O4S and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide
PubChem CID4586902
Molecular FormulaC13H17FN2O4S
Molecular Weight316.35 g/mol
Exact Mass316.09
IUPAC Name2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide
SMILESCC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C13H17FN2O4S/c1-9(17)15-12(7-8-21(2,19)20)13(18)16-11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3,(H,15,17)(H,16,18)
InChIKeyXEMYKTUMLKOSGA-UHFFFAOYSA-N
XLogP0.70
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide?
The IUPAC name of 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide (CID 4586902) is 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide.
What is the SMILES notation for 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide?
The canonical SMILES for 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide is CC(=O)NC(CCS(C)(=O)=O)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide?
The InChIKey is XEMYKTUMLKOSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O4S/c1-9(17)15-12(7-8-21(2,19)20)13(18)16-11-5-3-10(14)4-6-11/h3-6,12H,7-8H2,1-2H3,(H,15,17)(H,16,18).
What are the key properties of 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide?
2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide has a molecular weight of 316.35 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-(4-fluorophenyl)-4-methylsulfonylbutanamide is sourced from PubChem (CID 4586902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).