2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C13H15Br2NO4S — CID 2793159

IUPAC2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Br)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15Br2NO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyRBTCEKSAYXQXFK-UHFFFAOYSA-N
MW441.14 g/mol
LogP2.24
Rot. Bonds4

About 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 2793159) has the molecular formula C13H15Br2NO4S and a molecular weight of 441.14 g/mol. Its IUPAC name is 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID2793159
Molecular FormulaC13H15Br2NO4S
Molecular Weight441.14 g/mol
Exact Mass438.91
IUPAC Name2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)COc1ccc(Br)cc1Br)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H15Br2NO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3
InChIKeyRBTCEKSAYXQXFK-UHFFFAOYSA-N
XLogP2.24
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.14
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dibromophenoxy)-N-[(E)-3-methylsulfonylprop-2-enyl]acetamide
CID 135137860
2-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 3236331
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(4-bromophenoxy)acetate
CID 3904205
2-(2,4-dibromophenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)acetamide
CID 18777474
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-phenoxyacetamide
CID 2792219
2-(4-bromo-2-fluorophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4884493
(2R)-2-(2,4-dibromophenoxy)-N-[(E)-3-methylsulfonylprop-2-enyl]propanamide
CID 155540752
N-(1,1-dioxo-1lambda6-thiolan-3-yl)-2-(4-fluorophenoxy)-N-methylacetamide
CID 2885854
N-(1,1-dioxothiolan-3-yl)-2-(4-bromophenoxy)-N-methylacetamide
CID 2790126
2-(4-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2886846
2-(4-bromophenoxy)-N-(1,1-dioxo-1lambda6-thiolan-3-yl)-N-ethylacetamide
CID 16269004
2-(2,4-dibromophenoxy)-N,N-diethylacetamide
CID 360020

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 2793159) is 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)COc1ccc(Br)cc1Br)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is RBTCEKSAYXQXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2NO4S/c1-16(10-4-5-21(18,19)8-10)13(17)7-20-12-3-2-9(14)6-11(12)15/h2-3,6,10H,4-5,7-8H2,1H3.
What are the key properties of 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 441.14 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dibromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 2793159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).