[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate

C17H12F5NO5S — CID 2499508

IUPAC[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F5NO5S/c18-16(19)29(26,27)13-6-4-10(5-7-13)15(25)28-9-14(24)23-12-3-1-2-11(8-12)17(20,21)22/h1-8,16H,9H2,(H,23,24)
InChIKeyFVGHSOBREXFXFD-UHFFFAOYSA-N
MW437.34 g/mol
LogP3.50
Rot. Bonds6

About [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499508) has the molecular formula C17H12F5NO5S and a molecular weight of 437.34 g/mol. Its IUPAC name is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499508
Molecular FormulaC17H12F5NO5S
Molecular Weight437.34 g/mol
Exact Mass437.04
IUPAC Name[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESO=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H12F5NO5S/c18-16(19)29(26,27)13-6-4-10(5-7-13)15(25)28-9-14(24)23-12-3-1-2-11(8-12)17(20,21)22/h1-8,16H,9H2,(H,23,24)
InChIKeyFVGHSOBREXFXFD-UHFFFAOYSA-N
XLogP3.50
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.34
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499618
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513329
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
(E)-4-oxo-4-[4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]carbonylanilino]but-2-enoic acid
CID 19059755
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-(azepan-1-ylsulfonyl)benzoate
CID 29141768
[2-oxo-2-(3-phenoxyanilino)ethyl] 4-(trifluoromethyl)benzoate
CID 2427103
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2-ethylsulfonylbenzoate
CID 8854856
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 3-ethoxy-4-methoxybenzoate
CID 7903710

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2499508) is [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate is O=C(COC(=O)c1ccc(S(=O)(=O)C(F)F)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is FVGHSOBREXFXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F5NO5S/c18-16(19)29(26,27)13-6-4-10(5-7-13)15(25)28-9-14(24)23-12-3-1-2-11(8-12)17(20,21)22/h1-8,16H,9H2,(H,23,24).
What are the key properties of [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 437.34 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).