[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C19H19F2NO4S — CID 7352545

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1C
InChIInChI=1S/C19H19F2NO4S/c1-12-3-8-16(9-13(12)2)27-11-18(24)25-10-17(23)22-14-4-6-15(7-5-14)26-19(20)21/h3-9,19H,10-11H2,1-2H3,(H,22,23)
InChIKeyAGBGTYDRJMNYEY-UHFFFAOYSA-N
MW395.43 g/mol
LogP4.18
Rot. Bonds8

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 7352545) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID7352545
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCc1ccc(SCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1C
InChIInChI=1S/C19H19F2NO4S/c1-12-3-8-16(9-13(12)2)27-11-18(24)25-10-17(23)22-14-4-6-15(7-5-14)26-19(20)21/h3-9,19H,10-11H2,1-2H3,(H,22,23)
InChIKeyAGBGTYDRJMNYEY-UHFFFAOYSA-N
XLogP4.18
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 54.18
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-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 7352545) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is Cc1ccc(SCC(=O)OCC(=O)Nc2ccc(OC(F)F)cc2)cc1C.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is AGBGTYDRJMNYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c1-12-3-8-16(9-13(12)2)27-11-18(24)25-10-17(23)22-14-4-6-15(7-5-14)26-19(20)21/h3-9,19H,10-11H2,1-2H3,(H,22,23).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 395.43 g/mol, XLogP of 4.18, 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-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 7352545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).