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

C12H13BrClNO4S — CID 3939341

IUPAC2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1ccc(Cl)cc1Br)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrClNO4S/c13-10-5-8(14)1-2-11(10)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyPCPINOGZJLKNIS-UHFFFAOYSA-N
MW382.66 g/mol
LogP1.78
Rot. Bonds4

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

2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 3939341) has the molecular formula C12H13BrClNO4S and a molecular weight of 382.66 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID3939341
Molecular FormulaC12H13BrClNO4S
Molecular Weight382.66 g/mol
Exact Mass380.94
IUPAC Name2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(COc1ccc(Cl)cc1Br)NC1CCS(=O)(=O)C1
InChIInChI=1S/C12H13BrClNO4S/c13-10-5-8(14)1-2-11(10)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16)
InChIKeyPCPINOGZJLKNIS-UHFFFAOYSA-N
XLogP1.78
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.66
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dichlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2853637
2-(2-bromo-4-methylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7949213
2-(2-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 6601206
2-(2-chloro-4-phenylphenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7949295
2-(3-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 4805342
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 7872890
[2-(cycloheptylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 3970402
[2-(cyclohexylamino)-2-oxoethyl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 4516239
2-(2-bromo-4-chlorophenoxy)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]acetamide
CID 24504200
2-(2,5-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 16544779
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-bromo-4-methoxybenzoate
CID 18776536
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(4-chloro-2-methylphenoxy)butanoate
CID 7868608

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide (CID 3939341) is 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(COc1ccc(Cl)cc1Br)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is PCPINOGZJLKNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNO4S/c13-10-5-8(14)1-2-11(10)19-6-12(16)15-9-3-4-20(17,18)7-9/h1-2,5,9H,3-4,6-7H2,(H,15,16).
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 382.66 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 3939341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).