2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H15ClFNO4S — CID 17438542

IUPAC2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(15)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyZKKVBHPKUQQEEZ-UHFFFAOYSA-N
MW335.78 g/mol
LogP1.50
Rot. Bonds4

About 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 17438542) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID17438542
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(15)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyZKKVBHPKUQQEEZ-UHFFFAOYSA-N
XLogP1.50
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-phenylacetamide
CID 78638364
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(5-fluoro-2-nitrophenoxy)-N-methylacetamide
CID 2638344
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] 2-(2-chlorophenoxy)acetate
CID 2593847
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441205
(2S)-2-(2-chloro-4-fluorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
CID 41188037
2-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650584

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 17438542) is 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)COc1ccc(F)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is ZKKVBHPKUQQEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(15)6-11(12)14/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 335.78 g/mol, XLogP of 1.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 17438542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).