[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

C18H15F3N2O4S — CID 7812479

IUPAC[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(COC(=O)CSCC(=O)Nc1ccccc1F)Nc1cc(F)ccc1F
InChIInChI=1S/C18H15F3N2O4S/c19-11-5-6-13(21)15(7-11)23-16(24)8-27-18(26)10-28-9-17(25)22-14-4-2-1-3-12(14)20/h1-7H,8-10H2,(H,22,25)(H,23,24)
InChIKeyYMRHJAMRVQUFTM-UHFFFAOYSA-N
MW412.39 g/mol
LogP2.96
Rot. Bonds8

About [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (PubChem CID 7812479) has the molecular formula C18H15F3N2O4S and a molecular weight of 412.39 g/mol. Its IUPAC name is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.

Molecular Properties

Compound Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
PubChem CID7812479
Molecular FormulaC18H15F3N2O4S
Molecular Weight412.39 g/mol
Exact Mass412.07
IUPAC Name[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
SMILESO=C(COC(=O)CSCC(=O)Nc1ccccc1F)Nc1cc(F)ccc1F
InChIInChI=1S/C18H15F3N2O4S/c19-11-5-6-13(21)15(7-11)23-16(24)8-27-18(26)10-28-9-17(25)22-14-4-2-1-3-12(14)20/h1-7H,8-10H2,(H,22,25)(H,23,24)
InChIKeyYMRHJAMRVQUFTM-UHFFFAOYSA-N
XLogP2.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676134
[2-(2-fluoroanilino)-2-oxoethyl] 2-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanylacetate
CID 2543479
benzyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812607
(4-chlorophenyl)methyl 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812602
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-phenoxyacetate
CID 2506722
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(3-fluorophenyl)acetate
CID 8589809
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-fluorophenoxy)acetate
CID 7791318
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(trifluoromethyl)benzimidazol-1-yl]acetate
CID 4541562
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(4-phenylphenoxy)acetate
CID 9140459
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812600
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626465
ethyl 2-[2-(2-amino-5-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 43628684

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The IUPAC name of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate (CID 7812479) is [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate.
What is the SMILES notation for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The canonical SMILES for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is O=C(COC(=O)CSCC(=O)Nc1ccccc1F)Nc1cc(F)ccc1F.
What is the InChIKey of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
The InChIKey is YMRHJAMRVQUFTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O4S/c19-11-5-6-13(21)15(7-11)23-16(24)8-27-18(26)10-28-9-17(25)22-14-4-2-1-3-12(14)20/h1-7H,8-10H2,(H,22,25)(H,23,24).
What are the key properties of [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate?
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate has a molecular weight of 412.39 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-difluoroanilino)-2-oxoethyl] 2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetate is sourced from PubChem (CID 7812479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).