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

C14H16N2O4S — CID 16540662

IUPAC2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c1-16(12-6-7-21(18,19)10-12)14(17)9-20-13-4-2-11(8-15)3-5-13/h2-5,12H,6-7,9-10H2,1H3
InChIKeyIRNCBNUIRIMHTB-UHFFFAOYSA-N
MW308.36 g/mol
LogP0.58
Rot. Bonds4

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

2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 16540662) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID16540662
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(C#N)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H16N2O4S/c1-16(12-6-7-21(18,19)10-12)14(17)9-20-13-4-2-11(8-15)3-5-13/h2-5,12H,6-7,9-10H2,1H3
InChIKeyIRNCBNUIRIMHTB-UHFFFAOYSA-N
XLogP0.58
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16540663
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-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983820
2-(4-cyanophenoxy)-N-cyclopropyl-N-methylacetamide
CID 43243621
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465
2-(4-cyanophenoxy)-N-cycloheptyl-N-methylacetamide
CID 43409230
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
2-(4-anilinophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40798409
2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-phenylacetamide
CID 40986236
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 16540662) is 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(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-methylacetamide?
The InChIKey is IRNCBNUIRIMHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c1-16(12-6-7-21(18,19)10-12)14(17)9-20-13-4-2-11(8-15)3-5-13/h2-5,12H,6-7,9-10H2,1H3.
What are the key properties of 2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 308.36 g/mol, XLogP of 0.58, 4 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-methylacetamide is sourced from PubChem (CID 16540662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).