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

C17H12Cl2F3N3O4S — CID 118043035

IUPAC8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)cc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3O4S/c1-2-30(27,28)14-4-3-9(18)5-13(14)24-25-8-23-15-11(16(25)26)6-10(7-12(15)19)29-17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyHQPVWPGTULTKPE-UHFFFAOYSA-N
MW482.27 g/mol
LogP4.27
Rot. Bonds5

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

8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118043035) has the molecular formula C17H12Cl2F3N3O4S and a molecular weight of 482.27 g/mol. Its IUPAC name is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID118043035
Molecular FormulaC17H12Cl2F3N3O4S
Molecular Weight482.27 g/mol
Exact Mass480.99
IUPAC Name8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)cc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C17H12Cl2F3N3O4S/c1-2-30(27,28)14-4-3-9(18)5-13(14)24-25-8-23-15-11(16(25)26)6-10(7-12(15)19)29-17(20,21)22/h3-8,24H,2H2,1H3
InChIKeyHQPVWPGTULTKPE-UHFFFAOYSA-N
XLogP4.27
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.27
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (CID 118043035) is 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Cl)cc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is HQPVWPGTULTKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F3N3O4S/c1-2-30(27,28)14-4-3-9(18)5-13(14)24-25-8-23-15-11(16(25)26)6-10(7-12(15)19)29-17(20,21)22/h3-8,24H,2H2,1H3.
What are the key properties of 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 482.27 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118043035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).