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

C17H13ClF3N3O4S — CID 91754680

IUPAC3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C17H13ClF3N3O4S/c1-2-29(26,27)15-6-3-10(18)7-14(15)23-24-9-22-13-5-4-11(28-17(19,20)21)8-12(13)16(24)25/h3-9,23H,2H2,1H3
InChIKeyDAHSWQUVFXTGOB-UHFFFAOYSA-N
MW447.82 g/mol
LogP3.62
Rot. Bonds5

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

3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 91754680) has the molecular formula C17H13ClF3N3O4S and a molecular weight of 447.82 g/mol. Its IUPAC name is 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID91754680
Molecular FormulaC17H13ClF3N3O4S
Molecular Weight447.82 g/mol
Exact Mass447.03
IUPAC Name3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C17H13ClF3N3O4S/c1-2-29(26,27)15-6-3-10(18)7-14(15)23-24-9-22-13-5-4-11(28-17(19,20)21)8-12(13)16(24)25/h3-9,23H,2H2,1H3
InChIKeyDAHSWQUVFXTGOB-UHFFFAOYSA-N
XLogP3.62
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.82
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (CID 91754680) is 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is CCS(=O)(=O)c1ccc(Cl)cc1Nn1cnc2ccc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is DAHSWQUVFXTGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF3N3O4S/c1-2-29(26,27)15-6-3-10(18)7-14(15)23-24-9-22-13-5-4-11(28-17(19,20)21)8-12(13)16(24)25/h3-9,23H,2H2,1H3.
What are the key properties of 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 447.82 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-ethylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 91754680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).