2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

C14H16BrNO5S — CID 7819853

IUPAC2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)COc2ccc(Br)cc2C=O)CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrNO5S/c1-14(4-5-22(19,20)9-14)16-13(18)8-21-12-3-2-11(15)6-10(12)7-17/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,18)/t14-/m0/s1
InChIKeyHZDFYHMWWXSRGI-AWEZNQCLSA-N
MW390.26 g/mol
LogP1.33
Rot. Bonds5

About 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide

2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 7819853) has the molecular formula C14H16BrNO5S and a molecular weight of 390.26 g/mol. Its IUPAC name is 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound Name2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
PubChem CID7819853
Molecular FormulaC14H16BrNO5S
Molecular Weight390.26 g/mol
Exact Mass388.99
IUPAC Name2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
SMILESC[C@]1(NC(=O)COc2ccc(Br)cc2C=O)CCS(=O)(=O)C1
InChIInChI=1S/C14H16BrNO5S/c1-14(4-5-22(19,20)9-14)16-13(18)8-21-12-3-2-11(15)6-10(12)7-17/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,18)/t14-/m0/s1
InChIKeyHZDFYHMWWXSRGI-AWEZNQCLSA-N
XLogP1.33
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(1-formylnaphthalen-2-yl)oxy-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7763166
2-(2-chlorophenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 18157918
2-(2-chloro-4-phenylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 42896247
[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9388071
2-(2-acetamidophenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7867185
2-(3,5-dichlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7848446
4-methyl-2-[2-[[(3R)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzamide
CID 31522879
2-(4-bromo-2-formylphenoxy)-N-(3,5-dichlorophenyl)acetamide
CID 17202094
2-(3-chlorophenoxy)-N-[(3R)-3-methyl-1,1-dioxothiolan-3-yl]acetamide
CID 7818825
[2-[[(3S)-3-methyl-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708036
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-(3-methyl-1,1-dioxothiolan-3-yl)acetamide
CID 51146147
2-(4-bromo-2-formylphenoxy)-N-prop-2-ynylacetamide
CID 9006975

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide (CID 7819853) is 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is C[C@]1(NC(=O)COc2ccc(Br)cc2C=O)CCS(=O)(=O)C1.
What is the InChIKey of 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HZDFYHMWWXSRGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16BrNO5S/c1-14(4-5-22(19,20)9-14)16-13(18)8-21-12-3-2-11(15)6-10(12)7-17/h2-3,6-7H,4-5,8-9H2,1H3,(H,16,18)/t14-/m0/s1.
What are the key properties of 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide?
2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 390.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-formylphenoxy)-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 7819853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).