4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile

C18H13F3N4O3S — CID 118042957

IUPAC4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13F3N4O3S/c1-2-29(27,28)16-6-3-11(9-22)7-15(16)24-25-10-23-14-5-4-12(18(19,20)21)8-13(14)17(25)26/h3-8,10,24H,2H2,1H3
InChIKeyAVTQRUYWTOODAS-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.96
Rot. Bonds4

About 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile

4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile (PubChem CID 118042957) has the molecular formula C18H13F3N4O3S and a molecular weight of 422.39 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
PubChem CID118042957
Molecular FormulaC18H13F3N4O3S
Molecular Weight422.39 g/mol
Exact Mass422.07
IUPAC Name4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H13F3N4O3S/c1-2-29(27,28)16-6-3-11(9-22)7-15(16)24-25-10-23-14-5-4-12(18(19,20)21)8-13(14)17(25)26/h3-8,10,24H,2H2,1H3
InChIKeyAVTQRUYWTOODAS-UHFFFAOYSA-N
XLogP2.96
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
The IUPAC name of 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile (CID 118042957) is 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile.
What is the SMILES notation for 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
The canonical SMILES for 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile is CCS(=O)(=O)c1ccc(C#N)cc1Nn1cnc2ccc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
The InChIKey is AVTQRUYWTOODAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O3S/c1-2-29(27,28)16-6-3-11(9-22)7-15(16)24-25-10-23-14-5-4-12(18(19,20)21)8-13(14)17(25)26/h3-8,10,24H,2H2,1H3.
What are the key properties of 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile?
4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile has a molecular weight of 422.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile is sourced from PubChem (CID 118042957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).