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

C13H15ClFNO4S — CID 18775327

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

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

2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 18775327) has the molecular formula C13H15ClFNO4S and a molecular weight of 335.78 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID18775327
Molecular FormulaC13H15ClFNO4S
Molecular Weight335.78 g/mol
Exact Mass335.04
IUPAC Name2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15ClFNO4S/c1-16(9-4-5-21(18,19)8-9)13(17)7-20-10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3
InChIKeyPEOHMUCJHHNZFX-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-(4-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 7259855
2-(3-chloro-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 7751035
N-(1,1-dioxothiolan-3-yl)-2-(3-fluorophenoxy)-N-methylacetamide
CID 110755800
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethylphenoxy)-N-methylacetamide
CID 2317878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)-N-methylacetamide
CID 7090839
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2,4-dichloro-5-fluorobenzoate
CID 8650584
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-[3-(2-methylpropoxy)phenoxy]acetamide
CID 23741964
[2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 6600969
2-(2-chloro-4-methoxyphenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 110769973

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 18775327) is 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)COc1ccc(F)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is PEOHMUCJHHNZFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClFNO4S/c1-16(9-4-5-21(18,19)8-9)13(17)7-20-10-2-3-12(15)11(14)6-10/h2-3,6,9H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(3-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-(3-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 18775327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).