[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate

C20H16F2N2O4S — CID 2099371

IUPAC[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccco1
InChIInChI=1S/C20H16F2N2O4S/c21-20(22)29-14-9-7-13(8-10-14)23-16-5-2-1-4-15(16)19(26)28-12-17(25)24-18-6-3-11-27-18/h1-11,20,23H,12H2,(H,24,25)
InChIKeyKADYFPMGBRFVAE-UHFFFAOYSA-N
MW418.42 g/mol
LogP5.13
Rot. Bonds8

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

[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (PubChem CID 2099371) has the molecular formula C20H16F2N2O4S and a molecular weight of 418.42 g/mol. Its IUPAC name is [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.

Molecular Properties

Compound Name[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
PubChem CID2099371
Molecular FormulaC20H16F2N2O4S
Molecular Weight418.42 g/mol
Exact Mass418.08
IUPAC Name[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
SMILESO=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccco1
InChIInChI=1S/C20H16F2N2O4S/c21-20(22)29-14-9-7-13(8-10-14)23-16-5-2-1-4-15(16)19(26)28-12-17(25)24-18-6-3-11-27-18/h1-11,20,23H,12H2,(H,24,25)
InChIKeyKADYFPMGBRFVAE-UHFFFAOYSA-N
XLogP5.13
TPSA80.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2-cyanoanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2379257
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 55318748
[2-(2,5-dimethoxyanilino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 2343090
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2354784
(2-morpholin-4-yl-2-oxoethyl) 2-[4-(difluoromethylsulfanyl)anilino]benzoate
CID 16540557
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
ethyl 4-cyclopropyl-2-[[2-[2-[4-(difluoromethylsulfanyl)anilino]benzoyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 3988289
2-[4-(difluoromethylsulfanyl)anilino]-N-[2-(difluoromethylsulfanyl)phenyl]benzamide
CID 21179535
(2-anilino-2-oxoethyl) 2-(furan-2-carbonylamino)benzoate
CID 2392128
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(4-fluoroanilino)benzoate
CID 4791061
methyl 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 42964430
[2-(diethylamino)-2-oxoethyl] 2-[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethoxy]benzoate
CID 29243511

Frequently Asked Questions

What is the IUPAC name of [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The IUPAC name of [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate (CID 2099371) is [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate.
What is the SMILES notation for [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The canonical SMILES for [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is O=C(COC(=O)c1ccccc1Nc1ccc(SC(F)F)cc1)Nc1ccco1.
What is the InChIKey of [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
The InChIKey is KADYFPMGBRFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O4S/c21-20(22)29-14-9-7-13(8-10-14)23-16-5-2-1-4-15(16)19(26)28-12-17(25)24-18-6-3-11-27-18/h1-11,20,23H,12H2,(H,24,25).
What are the key properties of [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate?
[2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate has a molecular weight of 418.42 g/mol, XLogP of 5.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(furan-2-ylamino)-2-oxoethyl] 2-[4-(difluoromethylsulfanyl)anilino]benzoate is sourced from PubChem (CID 2099371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).