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

C17H12Cl2F3N3O3S — CID 122505186

IUPAC8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3O3S/c1-2-29(27,28)14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)19)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyOHKOEAPFGJSGEQ-UHFFFAOYSA-N
MW466.27 g/mol
LogP4.39
Rot. Bonds4

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

8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 122505186) has the molecular formula C17H12Cl2F3N3O3S and a molecular weight of 466.27 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID122505186
Molecular FormulaC17H12Cl2F3N3O3S
Molecular Weight466.27 g/mol
Exact Mass464.99
IUPAC Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3O3S/c1-2-29(27,28)14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)19)17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyOHKOEAPFGJSGEQ-UHFFFAOYSA-N
XLogP4.39
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 122505186) is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is OHKOEAPFGJSGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O3S/c1-2-29(27,28)14-4-3-10(18)7-13(14)24-25-8-23-15-11(16(25)26)5-9(6-12(15)19)17(20,21)22/h3-8,24H,2H2,1H3.
What are the key properties of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 466.27 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 122505186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).