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

C14H17BrClNO4S — CID 16528139

IUPAC2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(Br)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrClNO4S/c1-2-17(11-5-6-22(19,20)9-11)14(18)8-21-13-4-3-10(15)7-12(13)16/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyZIKWJNAKICVRLA-UHFFFAOYSA-N
MW410.72 g/mol
LogP2.52
Rot. Bonds5

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

2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 16528139) has the molecular formula C14H17BrClNO4S and a molecular weight of 410.72 g/mol. Its IUPAC name is 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID16528139
Molecular FormulaC14H17BrClNO4S
Molecular Weight410.72 g/mol
Exact Mass408.98
IUPAC Name2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(Br)cc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H17BrClNO4S/c1-2-17(11-5-6-22(19,20)9-11)14(18)8-21-13-4-3-10(15)7-12(13)16/h3-4,7,11H,2,5-6,8-9H2,1H3
InChIKeyZIKWJNAKICVRLA-UHFFFAOYSA-N
XLogP2.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.72
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2998405
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
2-(2-chloro-4-nitrophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylacetamide
CID 7865974
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
2-(2,4-dichlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 40775858
2-(2-amino-4-bromophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 65431648

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 16528139) is 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)COc1ccc(Br)cc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is ZIKWJNAKICVRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO4S/c1-2-17(11-5-6-22(19,20)9-11)14(18)8-21-13-4-3-10(15)7-12(13)16/h3-4,7,11H,2,5-6,8-9H2,1H3.
What are the key properties of 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 410.72 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 16528139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).