[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate

C14H11F2NO4S — CID 2354784

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H11F2NO4S/c15-14(16)22-10-5-3-9(4-6-10)17-12(18)8-21-13(19)11-2-1-7-20-11/h1-7,14H,8H2,(H,17,18)
InChIKeyAINLRGXBAYAUCP-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.39
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate (PubChem CID 2354784) has the molecular formula C14H11F2NO4S and a molecular weight of 327.31 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
PubChem CID2354784
Molecular FormulaC14H11F2NO4S
Molecular Weight327.31 g/mol
Exact Mass327.04
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
SMILESO=C(COC(=O)c1ccco1)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C14H11F2NO4S/c15-14(16)22-10-5-3-9(4-6-10)17-12(18)8-21-13(19)11-2-1-7-20-11/h1-7,14H,8H2,(H,17,18)
InChIKeyAINLRGXBAYAUCP-UHFFFAOYSA-N
XLogP3.39
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilino-2-oxoethyl) furan-2-carboxylate
CID 2352919
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
[2-oxo-2-(4-sulfamoylanilino)ethyl] furan-2-carboxylate
CID 2389466
[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2099371
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543856
[2-(4-butylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2356450
[2-(4-morpholin-4-ylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631686
2-[benzyl(furan-2-ylmethyl)amino]-N-[4-(difluoromethylsulfanyl)phenyl]acetamide
CID 55354166
trans-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 7778054
[2-(4-butoxycarbonylanilino)-2-oxoethyl] furan-2-carboxylate
CID 2631611
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7837711
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (3S)-1-(furan-2-ylmethyl)-5-oxopyrrolidine-3-carboxylate
CID 2116400

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate (CID 2354784) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate is O=C(COC(=O)c1ccco1)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate?
The InChIKey is AINLRGXBAYAUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2NO4S/c15-14(16)22-10-5-3-9(4-6-10)17-12(18)8-21-13(19)11-2-1-7-20-11/h1-7,14H,8H2,(H,17,18).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate has a molecular weight of 327.31 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate is sourced from PubChem (CID 2354784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).