2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide

C17H22BrNO5S — CID 24686312

IUPAC2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22BrNO5S/c1-3-12(2)19(15-6-7-25(22,23)11-15)17(21)10-24-16-5-4-14(18)8-13(16)9-20/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyIQMNHOPLSIPFMC-UHFFFAOYSA-N
MW432.34 g/mol
LogP2.45
Rot. Bonds7

About 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 24686312) has the molecular formula C17H22BrNO5S and a molecular weight of 432.34 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID24686312
Molecular FormulaC17H22BrNO5S
Molecular Weight432.34 g/mol
Exact Mass431.04
IUPAC Name2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCC(C)N(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22BrNO5S/c1-3-12(2)19(15-6-7-25(22,23)11-15)17(21)10-24-16-5-4-14(18)8-13(16)9-20/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3
InChIKeyIQMNHOPLSIPFMC-UHFFFAOYSA-N
XLogP2.45
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-butan-2-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(2-formyl-4-methoxyphenoxy)acetamide
CID 9199641
2-(4-acetyl-2-methoxyphenoxy)-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 8808283
N-[(2R)-butan-2-yl]-2-(5-chloroquinolin-8-yl)oxy-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 9330368
2-(4-bromo-2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16528139
2-(4-bromo-2-formylphenoxy)-N-methyl-N-propan-2-ylacetamide
CID 28834277
2-(2-acetyl-4-bromophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 2608587
[2-[[(2R)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] quinoxaline-6-carboxylate
CID 7677017
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24686313
N-[(2S)-butan-2-yl]-2-[4-(4-cyanophenyl)phenoxy]-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 41437035
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 7523166
[2-[[(2S)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(3,4-dimethoxyphenyl)acetate
CID 7766482
[2-[[(2R)-butan-2-yl]-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487554

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 24686312) is 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide is CCC(C)N(C(=O)COc1ccc(Br)cc1C=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is IQMNHOPLSIPFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO5S/c1-3-12(2)19(15-6-7-25(22,23)11-15)17(21)10-24-16-5-4-14(18)8-13(16)9-20/h4-5,8-9,12,15H,3,6-7,10-11H2,1-2H3.
What are the key properties of 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 432.34 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)-N-butan-2-yl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 24686312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).