[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

C17H12F2N2O5S — CID 2499618

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C17H12F2N2O5S/c18-17(19)27(24,25)14-6-4-12(5-7-14)16(23)26-10-15(22)21-13-3-1-2-11(8-13)9-20/h1-8,17H,10H2,(H,21,22)
InChIKeyJVJLMTMUARVJPH-UHFFFAOYSA-N
MW394.36 g/mol
LogP2.35
Rot. Bonds6

About [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate

[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (PubChem CID 2499618) has the molecular formula C17H12F2N2O5S and a molecular weight of 394.36 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
PubChem CID2499618
Molecular FormulaC17H12F2N2O5S
Molecular Weight394.36 g/mol
Exact Mass394.04
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1
InChIInChI=1S/C17H12F2N2O5S/c18-17(19)27(24,25)14-6-4-12(5-7-14)16(23)26-10-15(22)21-13-3-1-2-11(8-13)9-20/h1-8,17H,10H2,(H,21,22)
InChIKeyJVJLMTMUARVJPH-UHFFFAOYSA-N
XLogP2.35
TPSA113.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499508
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 4-(difluoromethylsulfonyl)benzoate
CID 7679828
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 55310490
[2-(3-cyanoanilino)-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7666980
[2-(3-cyanoanilino)-2-oxoethyl] 3,4-dichlorobenzoate
CID 7864825
[2-(2,6-difluoroanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 2499608
[2-(3-cyanoanilino)-2-oxoethyl] 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzoate
CID 16532357
[2-(4-ethoxyanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 7680166
[2-(3-cyanoanilino)-2-oxoethyl] 4-[(4-chloro-3-nitrophenyl)sulfonylamino]benzoate
CID 3949475
[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513329
[2-(3-cyanoanilino)-2-oxoethyl] 2-methylpropanoate
CID 7782584
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-(difluoromethylsulfonyl)benzoate
CID 16513327

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate (CID 2499618) is [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is N#Cc1cccc(NC(=O)COC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
The InChIKey is JVJLMTMUARVJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F2N2O5S/c18-17(19)27(24,25)14-6-4-12(5-7-14)16(23)26-10-15(22)21-13-3-1-2-11(8-13)9-20/h1-8,17H,10H2,(H,21,22).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate has a molecular weight of 394.36 g/mol, XLogP of 2.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 4-(difluoromethylsulfonyl)benzoate is sourced from PubChem (CID 2499618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).