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

C15H18N2O4S — CID 16540663

IUPAC2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O4S/c1-2-17(13-7-8-22(19,20)11-13)15(18)10-21-14-5-3-12(9-16)4-6-14/h3-6,13H,2,7-8,10-11H2,1H3
InChIKeyLYXQKICYKWBXNA-UHFFFAOYSA-N
MW322.39 g/mol
LogP0.97
Rot. Bonds5

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

2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 16540663) has the molecular formula C15H18N2O4S and a molecular weight of 322.39 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID16540663
Molecular FormulaC15H18N2O4S
Molecular Weight322.39 g/mol
Exact Mass322.10
IUPAC Name2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N2O4S/c1-2-17(13-7-8-22(19,20)11-13)15(18)10-21-14-5-3-12(9-16)4-6-14/h3-6,13H,2,7-8,10-11H2,1H3
InChIKeyLYXQKICYKWBXNA-UHFFFAOYSA-N
XLogP0.97
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.39
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16540662
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
[2-[(1,1-dioxothiolan-3-yl)-propylamino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 16533866
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7908193
2-[(4-cyanophenyl)methylsulfanyl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 94725143
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40986236
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7843133
2-(4-acetylphenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 55327740
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[[2-(4-methylphenoxy)acetyl]amino]acetamide
CID 112994276

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 16540663) is 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)COc1ccc(C#N)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is LYXQKICYKWBXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S/c1-2-17(13-7-8-22(19,20)11-13)15(18)10-21-14-5-3-12(9-16)4-6-14/h3-6,13H,2,7-8,10-11H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 322.39 g/mol, XLogP of 0.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 16540663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).