4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline

C22H13ClF4N2O3S — CID 25260686

IUPAC4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline
SMILESCS(=O)(=O)c1cc(Cl)cc(Oc2ccc(F)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C22H13ClF4N2O3S/c1-33(30,31)15-8-12(23)7-14(9-15)32-13-5-6-19(24)17(10-13)20-16-3-2-4-18(22(25,26)27)21(16)29-11-28-20/h2-11H,1H3
InChIKeyYZZCMNSALVRQPM-UHFFFAOYSA-N
MW496.87 g/mol
LogP6.30
Rot. Bonds4

About 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline

4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline (PubChem CID 25260686) has the molecular formula C22H13ClF4N2O3S and a molecular weight of 496.87 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline.

Molecular Properties

Compound Name4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline
PubChem CID25260686
Molecular FormulaC22H13ClF4N2O3S
Molecular Weight496.87 g/mol
Exact Mass496.03
IUPAC Name4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline
SMILESCS(=O)(=O)c1cc(Cl)cc(Oc2ccc(F)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1
InChIInChI=1S/C22H13ClF4N2O3S/c1-33(30,31)15-8-12(23)7-14(9-15)32-13-5-6-19(24)17(10-13)20-16-3-2-4-18(22(25,26)27)21(16)29-11-28-20/h2-11H,1H3
InChIKeyYZZCMNSALVRQPM-UHFFFAOYSA-N
XLogP6.30
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.87
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline?
The IUPAC name of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline (CID 25260686) is 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline.
What is the SMILES notation for 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline?
The canonical SMILES for 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline is CS(=O)(=O)c1cc(Cl)cc(Oc2ccc(F)c(-c3ncnc4c(C(F)(F)F)cccc34)c2)c1.
What is the InChIKey of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline?
The InChIKey is YZZCMNSALVRQPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O3S/c1-33(30,31)15-8-12(23)7-14(9-15)32-13-5-6-19(24)17(10-13)20-16-3-2-4-18(22(25,26)27)21(16)29-11-28-20/h2-11H,1H3.
What are the key properties of 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline?
4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline has a molecular weight of 496.87 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-(trifluoromethyl)quinazoline is sourced from PubChem (CID 25260686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).