8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline

C21H13ClF2N2O3S — CID 25260842

IUPAC8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline
SMILESCS(=O)(=O)c1cc(F)cc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H13ClF2N2O3S/c1-30(27,28)15-8-12(23)7-14(9-15)29-13-5-6-19(24)17(10-13)20-16-3-2-4-18(22)21(16)26-11-25-20/h2-11H,1H3
InChIKeyILYXAWAOCGVQGS-UHFFFAOYSA-N
MW446.86 g/mol
LogP5.42
Rot. Bonds4

About 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline

8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline (PubChem CID 25260842) has the molecular formula C21H13ClF2N2O3S and a molecular weight of 446.86 g/mol. Its IUPAC name is 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline.

Molecular Properties

Compound Name8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline
PubChem CID25260842
Molecular FormulaC21H13ClF2N2O3S
Molecular Weight446.86 g/mol
Exact Mass446.03
IUPAC Name8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline
SMILESCS(=O)(=O)c1cc(F)cc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C21H13ClF2N2O3S/c1-30(27,28)15-8-12(23)7-14(9-15)29-13-5-6-19(24)17(10-13)20-16-3-2-4-18(22)21(16)26-11-25-20/h2-11H,1H3
InChIKeyILYXAWAOCGVQGS-UHFFFAOYSA-N
XLogP5.42
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline?
The IUPAC name of 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline (CID 25260842) is 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline.
What is the SMILES notation for 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline?
The canonical SMILES for 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline is CS(=O)(=O)c1cc(F)cc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline?
The InChIKey is ILYXAWAOCGVQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF2N2O3S/c1-30(27,28)15-8-12(23)7-14(9-15)29-13-5-6-19(24)17(10-13)20-16-3-2-4-18(22)21(16)26-11-25-20/h2-11H,1H3.
What are the key properties of 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline?
8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline has a molecular weight of 446.86 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline is sourced from PubChem (CID 25260842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).