[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C22H22F2N2O5S — CID 24981953

IUPAC[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H22F2N2O5S/c23-22(24)31-16-9-7-15(8-10-16)25-19(27)13-30-21(29)17-5-1-2-6-18(17)32-14-20(28)26-11-3-4-12-26/h1-2,5-10,22H,3-4,11-14H2,(H,25,27)
InChIKeyIXEXOYCPNYEOBH-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.80
Rot. Bonds9

About [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 24981953) has the molecular formula C22H22F2N2O5S and a molecular weight of 464.49 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID24981953
Molecular FormulaC22H22F2N2O5S
Molecular Weight464.49 g/mol
Exact Mass464.12
IUPAC Name[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESO=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C22H22F2N2O5S/c23-22(24)31-16-9-7-15(8-10-16)25-19(27)13-30-21(29)17-5-1-2-6-18(17)32-14-20(28)26-11-3-4-12-26/h1-2,5-10,22H,3-4,11-14H2,(H,25,27)
InChIKeyIXEXOYCPNYEOBH-UHFFFAOYSA-N
XLogP3.80
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 24981953) is [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is O=C(COC(=O)c1ccccc1SCC(=O)N1CCCC1)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is IXEXOYCPNYEOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O5S/c23-22(24)31-16-9-7-15(8-10-16)25-19(27)13-30-21(29)17-5-1-2-6-18(17)32-14-20(28)26-11-3-4-12-26/h1-2,5-10,22H,3-4,11-14H2,(H,25,27).
What are the key properties of [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 464.49 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 24981953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).