[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

C19H17BrF2N2O4S — CID 34301713

IUPAC[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17BrF2N2O4S/c1-11-6-12(20)2-5-16(11)29-10-19(27)28-9-18(26)23-8-17(25)24-13-3-4-14(21)15(22)7-13/h2-7H,8-10H2,1H3,(H,23,26)(H,24,25)
InChIKeySFPPIFFLHRXZQG-UHFFFAOYSA-N
MW487.32 g/mol
LogP3.43
Rot. Bonds8

About [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate

[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (PubChem CID 34301713) has the molecular formula C19H17BrF2N2O4S and a molecular weight of 487.32 g/mol. Its IUPAC name is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
PubChem CID34301713
Molecular FormulaC19H17BrF2N2O4S
Molecular Weight487.32 g/mol
Exact Mass486.01
IUPAC Name[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
SMILESCc1cc(Br)ccc1SCC(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17BrF2N2O4S/c1-11-6-12(20)2-5-16(11)29-10-19(27)28-9-18(26)23-8-17(25)24-13-3-4-14(21)15(22)7-13/h2-7H,8-10H2,1H3,(H,23,26)(H,24,25)
InChIKeySFPPIFFLHRXZQG-UHFFFAOYSA-N
XLogP3.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.32
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate with MolForge

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Related Compounds

[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 9339016
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 16527772
[2-(methylamino)-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 8705420
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-ethoxyacetate
CID 9289649
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] (2R)-2-hydroxy-2-phenylacetate
CID 9007632
2-[[2-(2,4-dibromophenoxy)acetyl]amino]-N-(3,4-difluorophenyl)acetamide
CID 27772708
ethyl 2-[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl]sulfanylacetate
CID 9286921
[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 2-(2,4-dimethylphenyl)sulfanylacetate
CID 7354895
ethyl 2-[[2-(4-bromo-2-methylphenyl)sulfanylacetyl]amino]acetate
CID 47257649
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate
CID 55384827
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 9019884
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)acetate
CID 9229414

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The IUPAC name of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate (CID 34301713) is [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The canonical SMILES for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is Cc1cc(Br)ccc1SCC(=O)OCC(=O)NCC(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
The InChIKey is SFPPIFFLHRXZQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O4S/c1-11-6-12(20)2-5-16(11)29-10-19(27)28-9-18(26)23-8-17(25)24-13-3-4-14(21)15(22)7-13/h2-7H,8-10H2,1H3,(H,23,26)(H,24,25).
What are the key properties of [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate?
[2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate has a molecular weight of 487.32 g/mol, XLogP of 3.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3,4-difluoroanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-(4-bromo-2-methylphenyl)sulfanylacetate is sourced from PubChem (CID 34301713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).