2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide

C13H17FN2O3S — CID 108997638

IUPAC2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(CNC1CCS(=O)(=O)C1)NCc1ccccc1F
InChIInChI=1S/C13H17FN2O3S/c14-12-4-2-1-3-10(12)7-16-13(17)8-15-11-5-6-20(18,19)9-11/h1-4,11,15H,5-9H2,(H,16,17)
InChIKeyREKUBGSYEJGBNW-UHFFFAOYSA-N
MW300.35 g/mol
LogP0.22
Rot. Bonds5

About 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide

2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide (PubChem CID 108997638) has the molecular formula C13H17FN2O3S and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
PubChem CID108997638
Molecular FormulaC13H17FN2O3S
Molecular Weight300.35 g/mol
Exact Mass300.09
IUPAC Name2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide
SMILESO=C(CNC1CCS(=O)(=O)C1)NCc1ccccc1F
InChIInChI=1S/C13H17FN2O3S/c14-12-4-2-1-3-10(12)7-16-13(17)8-15-11-5-6-20(18,19)9-11/h1-4,11,15H,5-9H2,(H,16,17)
InChIKeyREKUBGSYEJGBNW-UHFFFAOYSA-N
XLogP0.22
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168
2-[(1,1-dioxothiolan-3-yl)amino]-N-(furan-2-ylmethyl)acetamide
CID 108996316
1-(1,1-dioxothiolan-3-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111140210
N-(2,6-difluorophenyl)-2-[(1,1-dioxothian-3-yl)amino]acetamide
CID 63922156
2-[(1,1-dioxothian-3-yl)amino]-N-(2-fluorophenyl)acetamide
CID 63924725
N-[2-(1,1-dioxothiolan-3-yl)ethyl]-2-(2-fluorophenyl)acetamide
CID 110722984
2-[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]-N-[(2-fluorophenyl)methyl]acetamide
CID 95132352
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465
N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-4-methylbenzamide
CID 26887091
N-[(3R)-1,1-dioxothiolan-3-yl]-2-naphthalen-1-ylacetamide
CID 27710322
N-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]cyclohexanecarboxamide
CID 18105806
2-[(1,1-dioxothiolan-3-yl)-(thiophen-2-ylmethyl)amino]-N-[(2-fluorophenyl)methyl]acetamide
CID 18144876

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide (CID 108997638) is 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide is O=C(CNC1CCS(=O)(=O)C1)NCc1ccccc1F.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide?
The InChIKey is REKUBGSYEJGBNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c14-12-4-2-1-3-10(12)7-16-13(17)8-15-11-5-6-20(18,19)9-11/h1-4,11,15H,5-9H2,(H,16,17).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide?
2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide has a molecular weight of 300.35 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,1-dioxothiolan-3-yl)amino]-N-[(2-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 108997638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).