3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

C15H19FN2O4S — CID 113126678

IUPAC3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C15H19FN2O4S/c1-11(19)18(14-5-3-2-4-13(14)16)8-6-15(20)17-12-7-9-23(21,22)10-12/h2-5,12H,6-10H2,1H3,(H,17,20)
InChIKeyHCCOOTZFYMZXTG-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.87
Rot. Bonds5

About 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide

3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (PubChem CID 113126678) has the molecular formula C15H19FN2O4S and a molecular weight of 342.39 g/mol. Its IUPAC name is 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.

Molecular Properties

Compound Name3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
PubChem CID113126678
Molecular FormulaC15H19FN2O4S
Molecular Weight342.39 g/mol
Exact Mass342.10
IUPAC Name3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
SMILESCC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1F
InChIInChI=1S/C15H19FN2O4S/c1-11(19)18(14-5-3-2-4-13(14)16)8-6-15(20)17-12-7-9-23(21,22)10-12/h2-5,12H,6-10H2,1H3,(H,17,20)
InChIKeyHCCOOTZFYMZXTG-UHFFFAOYSA-N
XLogP0.87
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N-acetyl-2,3,4-trifluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135238
N-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl-methylsulfonylamino]propanamide
CID 113139225
3-[acetyl(benzyl)amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113118228
3-(N-acetyl-4-tert-butylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113126548
3-(N,3-diacetylanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113130668
3-(N-acetyl-4-cyanoanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113135059
N-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenyl)sulfanylpropanamide
CID 47012967
3-(N-acetyl-3-methoxyanilino)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113128918
3-[acetyl-[2-(4-fluorophenyl)ethyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113121103
3-[acetyl-[(2-methoxyphenyl)methyl]amino]-N-(1,1-dioxothiolan-3-yl)propanamide
CID 113119754
3-(N-acetyl-2-fluoroanilino)-N-(2-fluorophenyl)propanamide
CID 113126739
3-(N-acetyl-2-ethylanilino)-N-cyclopropylpropanamide
CID 113125154

Frequently Asked Questions

What is the IUPAC name of 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The IUPAC name of 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide (CID 113126678) is 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide.
What is the SMILES notation for 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The canonical SMILES for 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is CC(=O)N(CCC(=O)NC1CCS(=O)(=O)C1)c1ccccc1F.
What is the InChIKey of 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
The InChIKey is HCCOOTZFYMZXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O4S/c1-11(19)18(14-5-3-2-4-13(14)16)8-6-15(20)17-12-7-9-23(21,22)10-12/h2-5,12H,6-10H2,1H3,(H,17,20).
What are the key properties of 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide?
3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide has a molecular weight of 342.39 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-acetyl-2-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)propanamide is sourced from PubChem (CID 113126678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).