3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile

C18H12BrF3N4O3S — CID 118043049

IUPAC3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12BrF3N4O3S/c1-2-30(28,29)15-4-3-10(8-23)5-14(15)25-26-9-24-16-12(17(26)27)6-11(7-13(16)19)18(20,21)22/h3-7,9,25H,2H2,1H3
InChIKeyHJZIYCAWHBDBFA-UHFFFAOYSA-N
MW501.28 g/mol
LogP3.72
Rot. Bonds4

About 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile

3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile (PubChem CID 118043049) has the molecular formula C18H12BrF3N4O3S and a molecular weight of 501.28 g/mol. Its IUPAC name is 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile.

Molecular Properties

Compound Name3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile
PubChem CID118043049
Molecular FormulaC18H12BrF3N4O3S
Molecular Weight501.28 g/mol
Exact Mass499.98
IUPAC Name3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile
SMILESCCS(=O)(=O)c1ccc(C#N)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H12BrF3N4O3S/c1-2-30(28,29)15-4-3-10(8-23)5-14(15)25-26-9-24-16-12(17(26)27)6-11(7-13(16)19)18(20,21)22/h3-7,9,25H,2H2,1H3
InChIKeyHJZIYCAWHBDBFA-UHFFFAOYSA-N
XLogP3.72
TPSA104.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.28
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile?
The IUPAC name of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile (CID 118043049) is 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile.
What is the SMILES notation for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile?
The canonical SMILES for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile is CCS(=O)(=O)c1ccc(C#N)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile?
The InChIKey is HJZIYCAWHBDBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N4O3S/c1-2-30(28,29)15-4-3-10(8-23)5-14(15)25-26-9-24-16-12(17(26)27)6-11(7-13(16)19)18(20,21)22/h3-7,9,25H,2H2,1H3.
What are the key properties of 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile?
3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile has a molecular weight of 501.28 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile is sourced from PubChem (CID 118043049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).