[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

C21H17F2NO4S — CID 29143082

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2NO4S/c22-21(23)28-17-8-6-16(7-9-17)24-19(25)12-27-20(26)13-29-18-10-5-14-3-1-2-4-15(14)11-18/h1-11,21H,12-13H2,(H,24,25)
InChIKeyHMSSXFNTMSCJOI-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.72
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (PubChem CID 29143082) has the molecular formula C21H17F2NO4S and a molecular weight of 417.43 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
PubChem CID29143082
Molecular FormulaC21H17F2NO4S
Molecular Weight417.43 g/mol
Exact Mass417.08
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate
SMILESO=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C21H17F2NO4S/c22-21(23)28-17-8-6-16(7-9-17)24-19(25)12-27-20(26)13-29-18-10-5-14-3-1-2-4-15(14)11-18/h1-11,21H,12-13H2,(H,24,25)
InChIKeyHMSSXFNTMSCJOI-UHFFFAOYSA-N
XLogP4.72
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate (CID 29143082) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is O=C(COC(=O)CSc1ccc2ccccc2c1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
The InChIKey is HMSSXFNTMSCJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO4S/c22-21(23)28-17-8-6-16(7-9-17)24-19(25)12-27-20(26)13-29-18-10-5-14-3-1-2-4-15(14)11-18/h1-11,21H,12-13H2,(H,24,25).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate has a molecular weight of 417.43 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-naphthalen-2-ylsulfanylacetate is sourced from PubChem (CID 29143082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).