N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide

C13H16FNO4S — CID 110755800

IUPACN-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
SMILESCN(C(=O)COc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-15(11-5-6-20(17,18)9-11)13(16)8-19-12-4-2-3-10(14)7-12/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyFIASNRBZFIFHKN-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.85
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide

N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide (PubChem CID 110755800) has the molecular formula C13H16FNO4S and a molecular weight of 301.34 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
PubChem CID110755800
Molecular FormulaC13H16FNO4S
Molecular Weight301.34 g/mol
Exact Mass301.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
SMILESCN(C(=O)COc1cccc(F)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16FNO4S/c1-15(11-5-6-20(17,18)9-11)13(16)8-19-12-4-2-3-10(14)7-12/h2-4,7,11H,5-6,8-9H2,1H3
InChIKeyFIASNRBZFIFHKN-UHFFFAOYSA-N
XLogP0.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 23741964
2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 18775327
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 3-fluorobenzoate
CID 2523853
N-benzyl-N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)acetamide
CID 42887730
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[3-(tetrazol-1-yl)phenoxy]acetamide
CID 26216027
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-fluorophenoxy)acetamide
CID 7834521

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide (CID 110755800) is N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide is CN(C(=O)COc1cccc(F)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide?
The InChIKey is FIASNRBZFIFHKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO4S/c1-15(11-5-6-20(17,18)9-11)13(16)8-19-12-4-2-3-10(14)7-12/h2-4,7,11H,5-6,8-9H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide has a molecular weight of 301.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide is sourced from PubChem (CID 110755800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).