2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C15H17ClN2O4S — CID 78815113

IUPAC2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(C#N)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClN2O4S/c1-2-18(12-5-6-23(20,21)10-12)15(19)9-22-14-4-3-11(8-17)7-13(14)16/h3-4,7,12H,2,5-6,9-10H2,1H3
InChIKeyWJIFVBNPOVOTCB-UHFFFAOYSA-N
MW356.83 g/mol
LogP1.63
Rot. Bonds5

About 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 78815113) has the molecular formula C15H17ClN2O4S and a molecular weight of 356.83 g/mol. Its IUPAC name is 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID78815113
Molecular FormulaC15H17ClN2O4S
Molecular Weight356.83 g/mol
Exact Mass356.06
IUPAC Name2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(C#N)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H17ClN2O4S/c1-2-18(12-5-6-23(20,21)10-12)15(19)9-22-14-4-3-11(8-17)7-13(14)16/h3-4,7,12H,2,5-6,9-10H2,1H3
InChIKeyWJIFVBNPOVOTCB-UHFFFAOYSA-N
XLogP1.63
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.83
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(2-chloro-4-cyanophenoxy)-N-cyclopentyl-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18203549
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
2-(2-chloro-4-cyanophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 8977173
2-(4-cyano-2-methoxyphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-(2-methylpropyl)acetamide
CID 7533418
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
2-(2-chloro-4-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 17438542
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 78815113) is 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)COc1ccc(C#N)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is WJIFVBNPOVOTCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O4S/c1-2-18(12-5-6-23(20,21)10-12)15(19)9-22-14-4-3-11(8-17)7-13(14)16/h3-4,7,12H,2,5-6,9-10H2,1H3.
What are the key properties of 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 356.83 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 78815113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).