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

C18H14BrClF3N3O3S — CID 118042966

IUPAC8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrClF3N3O3S/c1-9(2)30(28,29)15-4-3-11(20)7-14(15)25-26-8-24-16-12(17(26)27)5-10(6-13(16)19)18(21,22)23/h3-9,25H,1-2H3
InChIKeyZKTLPWAIUALQGH-UHFFFAOYSA-N
MW524.75 g/mol
LogP4.89
Rot. Bonds4

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

8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (PubChem CID 118042966) has the molecular formula C18H14BrClF3N3O3S and a molecular weight of 524.75 g/mol. Its IUPAC name is 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.

Molecular Properties

Compound Name8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
PubChem CID118042966
Molecular FormulaC18H14BrClF3N3O3S
Molecular Weight524.75 g/mol
Exact Mass522.96
IUPAC Name8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one
SMILESCC(C)S(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O
InChIInChI=1S/C18H14BrClF3N3O3S/c1-9(2)30(28,29)15-4-3-11(20)7-14(15)25-26-8-24-16-12(17(26)27)5-10(6-13(16)19)18(21,22)23/h3-9,25H,1-2H3
InChIKeyZKTLPWAIUALQGH-UHFFFAOYSA-N
XLogP4.89
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.75
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The IUPAC name of 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one (CID 118042966) is 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one.
What is the SMILES notation for 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The canonical SMILES for 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is CC(C)S(=O)(=O)c1ccc(Cl)cc1Nn1cnc2c(Br)cc(C(F)(F)F)cc2c1=O.
What is the InChIKey of 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
The InChIKey is ZKTLPWAIUALQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClF3N3O3S/c1-9(2)30(28,29)15-4-3-11(20)7-14(15)25-26-8-24-16-12(17(26)27)5-10(6-13(16)19)18(21,22)23/h3-9,25H,1-2H3.
What are the key properties of 8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one?
8-bromo-3-(5-chloro-2-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one has a molecular weight of 524.75 g/mol, XLogP of 4.89, 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-propan-2-ylsulfonylanilino)-6-(trifluoromethyl)quinazolin-4-one is sourced from PubChem (CID 118042966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).