[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

C19H18BrF2NO4S — CID 29142457

IUPAC[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)cc1Br
InChIInChI=1S/C19H18BrF2NO4S/c1-11-8-16(12(2)7-13(11)20)28-10-18(25)26-9-17(24)23-14-5-3-4-6-15(14)27-19(21)22/h3-8,19H,9-10H2,1-2H3,(H,23,24)
InChIKeyKZANBVTYUVSWJH-UHFFFAOYSA-N
MW474.32 g/mol
LogP4.94
Rot. Bonds8

About [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate

[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (PubChem CID 29142457) has the molecular formula C19H18BrF2NO4S and a molecular weight of 474.32 g/mol. Its IUPAC name is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
PubChem CID29142457
Molecular FormulaC19H18BrF2NO4S
Molecular Weight474.32 g/mol
Exact Mass473.01
IUPAC Name[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate
SMILESCc1cc(SCC(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)cc1Br
InChIInChI=1S/C19H18BrF2NO4S/c1-11-8-16(12(2)7-13(11)20)28-10-18(25)26-9-17(24)23-14-5-3-4-6-15(14)27-19(21)22/h3-8,19H,9-10H2,1-2H3,(H,23,24)
InChIKeyKZANBVTYUVSWJH-UHFFFAOYSA-N
XLogP4.94
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.32
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate (CID 29142457) is [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is Cc1cc(SCC(=O)OCC(=O)Nc2ccccc2OC(F)F)c(C)cc1Br.
What is the InChIKey of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
The InChIKey is KZANBVTYUVSWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrF2NO4S/c1-11-8-16(12(2)7-13(11)20)28-10-18(25)26-9-17(24)23-14-5-3-4-6-15(14)27-19(21)22/h3-8,19H,9-10H2,1-2H3,(H,23,24).
What are the key properties of [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate?
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate has a molecular weight of 474.32 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-(4-bromo-2,5-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 29142457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).