8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one

C17H12BrClF3N3O3S — CID 122505140

IUPAC8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12BrClF3N3O3S/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
InChIKeyIEMBLGUEOGIUFM-UHFFFAOYSA-N
MW510.72 g/mol
LogP4.50
Rot. Bonds4

About 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one

8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505140) has the molecular formula C17H12BrClF3N3O3S and a molecular weight of 510.72 g/mol. Its IUPAC name is 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505140
Molecular FormulaC17H12BrClF3N3O3S
Molecular Weight510.72 g/mol
Exact Mass508.94
IUPAC Name8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12BrClF3N3O3S/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
InChIKeyIEMBLGUEOGIUFM-UHFFFAOYSA-N
XLogP4.50
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.72
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

US10005739, Example 238
CID 118042817
US10005739, Example 233
CID 118042844
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 352
CID 122504951
US10005739, Example 419
CID 122505023
US10005739, Example 164
CID 122505186
US10005739, Example 162
CID 118042959
US10005739, Example 400
CID 118043071
US10005739, Example 431
CID 122505001
US10005739, Example 424
CID 122505058

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 122505140) is 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is IEMBLGUEOGIUFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrClF3N3O3S/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-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 510.72 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).