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

C18H15ClF3N3O4S — CID 118042968

IUPAC3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1Nn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C18H15ClF3N3O4S/c1-10(2)30(27,28)16-6-3-11(19)7-15(16)24-25-9-23-14-5-4-12(29-18(20,21)22)8-13(14)17(25)26/h3-10,24H,1-2H3
InChIKeyJFUUQOIMRRFVQK-UHFFFAOYSA-N
MW461.85 g/mol
LogP4.01
Rot. Bonds5

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

3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (PubChem CID 118042968) has the molecular formula C18H15ClF3N3O4S and a molecular weight of 461.85 g/mol. Its IUPAC name is 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.

Molecular Properties

Compound Name3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
PubChem CID118042968
Molecular FormulaC18H15ClF3N3O4S
Molecular Weight461.85 g/mol
Exact Mass461.04
IUPAC Name3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1Nn1cnc2ccc(OC(F)(F)F)cc2c1=O
InChIInChI=1S/C18H15ClF3N3O4S/c1-10(2)30(27,28)16-6-3-11(19)7-15(16)24-25-9-23-14-5-4-12(29-18(20,21)22)8-13(14)17(25)26/h3-10,24H,1-2H3
InChIKeyJFUUQOIMRRFVQK-UHFFFAOYSA-N
XLogP4.01
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.85
LogP ≤ 54.01
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-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The IUPAC name of 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one (CID 118042968) is 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one.
What is the SMILES notation for 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The canonical SMILES for 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is CC(C)S(=O)(=O)c1ccc(Cl)cc1Nn1cnc2ccc(OC(F)(F)F)cc2c1=O.
What is the InChIKey of 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
The InChIKey is JFUUQOIMRRFVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClF3N3O4S/c1-10(2)30(27,28)16-6-3-11(19)7-15(16)24-25-9-23-14-5-4-12(29-18(20,21)22)8-13(14)17(25)26/h3-10,24H,1-2H3.
What are the key properties of 3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one?
3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one has a molecular weight of 461.85 g/mol, XLogP of 4.01, 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-propan-2-ylsulfonylanilino)-6-(trifluoromethoxy)quinazolin-4-one is sourced from PubChem (CID 118042968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).