2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

C16H20BrNO5S — CID 2608587

IUPAC2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(Br)cc1C(C)=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20BrNO5S/c1-3-18(13-6-7-24(21,22)10-13)16(20)9-23-15-5-4-12(17)8-14(15)11(2)19/h4-5,8,13H,3,6-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyLOYDCSFJRGBHIE-CYBMUJFWSA-N
MW418.31 g/mol
LogP2.07
Rot. Bonds6

About 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide

2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (PubChem CID 2608587) has the molecular formula C16H20BrNO5S and a molecular weight of 418.31 g/mol. Its IUPAC name is 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.

Molecular Properties

Compound Name2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
PubChem CID2608587
Molecular FormulaC16H20BrNO5S
Molecular Weight418.31 g/mol
Exact Mass417.02
IUPAC Name2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
SMILESCCN(C(=O)COc1ccc(Br)cc1C(C)=O)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20BrNO5S/c1-3-18(13-6-7-24(21,22)10-13)16(20)9-23-15-5-4-12(17)8-14(15)11(2)19/h4-5,8,13H,3,6-7,9-10H2,1-2H3/t13-/m1/s1
InChIKeyLOYDCSFJRGBHIE-CYBMUJFWSA-N
XLogP2.07
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.31
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2637989
2-(6-bromoquinazolin-4-yl)oxy-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 2998405
2-(2,4-dichlorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 7259860
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-(2-methoxy-4-methylphenoxy)acetamide
CID 112978311
2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]-4-methylbenzoic acid
CID 51515598
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-naphthalen-1-yloxyacetamide
CID 7851016
2-(2-chloro-4-cyanophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 78815113
2-(2-amino-4-bromophenoxy)-N-cyclopropyl-N-ethylacetamide
CID 65431648
1-[5-bromo-2-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]ethanone
CID 82966875
N-benzyl-2-[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethoxy]benzamide
CID 40919641
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 6601102

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The IUPAC name of 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide (CID 2608587) is 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide.
What is the SMILES notation for 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The canonical SMILES for 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is CCN(C(=O)COc1ccc(Br)cc1C(C)=O)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
The InChIKey is LOYDCSFJRGBHIE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H20BrNO5S/c1-3-18(13-6-7-24(21,22)10-13)16(20)9-23-15-5-4-12(17)8-14(15)11(2)19/h4-5,8,13H,3,6-7,9-10H2,1-2H3/t13-/m1/s1.
What are the key properties of 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide?
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide has a molecular weight of 418.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide is sourced from PubChem (CID 2608587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).