[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C18H16F3NO5S — CID 2554943

IUPAC[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H16F3NO5S/c19-14-5-1-12(2-6-14)9-10-22-16(23)11-27-17(24)13-3-7-15(8-4-13)28(25,26)18(20)21/h1-8,18H,9-11H2,(H,22,23)
InChIKeyFEMPCAKZKULESJ-UHFFFAOYSA-N
MW415.39 g/mol
LogP2.34
Rot. Bonds8

About [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2554943) has the molecular formula C18H16F3NO5S and a molecular weight of 415.39 g/mol. Its IUPAC name is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2554943
Molecular FormulaC18H16F3NO5S
Molecular Weight415.39 g/mol
Exact Mass415.07
IUPAC Name[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCCc1ccc(F)cc1
InChIInChI=1S/C18H16F3NO5S/c19-14-5-1-12(2-6-14)9-10-22-16(23)11-27-17(24)13-3-7-15(8-4-13)28(25,26)18(20)21/h1-8,18H,9-11H2,(H,22,23)
InChIKeyFEMPCAKZKULESJ-UHFFFAOYSA-N
XLogP2.34
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2665366
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(4-methylphenyl)sulfamoyl]benzoate
CID 42967803
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8791703
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-tert-butylbenzoate
CID 7500839
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 7783610
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-[(propan-2-ylcarbamoylamino)methyl]benzoate
CID 8914898
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2364423
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7679735
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499455
[2-(benzylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499383
[2-(butylcarbamoylamino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 8951883

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2554943) is [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)NCCc1ccc(F)cc1.
What is the InChIKey of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is FEMPCAKZKULESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5S/c19-14-5-1-12(2-6-14)9-10-22-16(23)11-27-17(24)13-3-7-15(8-4-13)28(25,26)18(20)21/h1-8,18H,9-11H2,(H,22,23).
What are the key properties of [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 415.39 g/mol, XLogP of 2.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-fluorophenyl)ethylamino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2554943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).