8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one

C17H12BrF4N3O3S — CID 118042729

IUPAC8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12BrF4N3O3S/c1-2-29(27,28)14-4-3-10(19)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)18)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyTYXPDSIVRPHWDD-UHFFFAOYSA-N
MW494.26 g/mol
LogP3.99
Rot. Bonds4

About 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one

8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042729) has the molecular formula C17H12BrF4N3O3S and a molecular weight of 494.26 g/mol. Its IUPAC name is 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042729
Molecular FormulaC17H12BrF4N3O3S
Molecular Weight494.26 g/mol
Exact Mass492.97
IUPAC Name8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12BrF4N3O3S/c1-2-29(27,28)14-4-3-10(19)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)18)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyTYXPDSIVRPHWDD-UHFFFAOYSA-N
XLogP3.99
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.26
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10005739, Example 231
CID 118042966
US10005739, Example 239
CID 118042971
3-[[8-Bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfonylbenzonitrile
CID 118043049
US10005739, Example 194
CID 122505140
US10005739, Example 335
CID 118042882
4-Ethylsulfonyl-3-[[4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]benzonitrile
CID 118042957
US10005739, Example 170
CID 122505074
7-Bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(difluoromethyl)quinazolin-4-one
CID 118042582
8-Bromo-3-(5-bromo-2-ethylsulfanylanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 118042849
8-Bromo-3-[2-ethylsulfanyl-5-(trifluoromethyl)anilino]-6-(trifluoromethyl)quinazolin-4-one
CID 118042852
8-Bromo-3-(2-ethylsulfanyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one
CID 118042853
3-[[8-Bromo-4-oxo-6-(trifluoromethyl)quinazolin-3-yl]amino]-4-ethylsulfanylbenzonitrile
CID 118042890

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042729) is 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(F)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is TYXPDSIVRPHWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF4N3O3S/c1-2-29(27,28)14-4-3-10(19)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)18)17(20,21)22/h3-8,24H,2H2,1H3.
What are the key properties of 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 494.26 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(2-ethylsulfonyl-5-fluoroanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).