8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline

C22H15ClF2N2O3S — CID 25260843

IUPAC8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline
SMILESCCS(=O)(=O)c1cc(F)cc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H15ClF2N2O3S/c1-2-31(28,29)16-9-13(24)8-15(10-16)30-14-6-7-20(25)18(11-14)21-17-4-3-5-19(23)22(17)27-12-26-21/h3-12H,2H2,1H3
InChIKeySEUMVZJSMMWOJK-UHFFFAOYSA-N
MW460.89 g/mol
LogP5.81
Rot. Bonds5

About 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline

8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline (PubChem CID 25260843) has the molecular formula C22H15ClF2N2O3S and a molecular weight of 460.89 g/mol. Its IUPAC name is 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline.

Molecular Properties

Compound Name8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline
PubChem CID25260843
Molecular FormulaC22H15ClF2N2O3S
Molecular Weight460.89 g/mol
Exact Mass460.05
IUPAC Name8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline
SMILESCCS(=O)(=O)c1cc(F)cc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H15ClF2N2O3S/c1-2-31(28,29)16-9-13(24)8-15(10-16)30-14-6-7-20(25)18(11-14)21-17-4-3-5-19(23)22(17)27-12-26-21/h3-12H,2H2,1H3
InChIKeySEUMVZJSMMWOJK-UHFFFAOYSA-N
XLogP5.81
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.89
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

8-chloro-4-[2-chloro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]quinazoline
CID 25261487
2-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylacetonitrile
CID 59411241
3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol
CID 25261002
4-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpentan-1-amine
CID 91294133
3-[1-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]-2-(4-methoxyphenyl)ethyl]benzenesulfonamide
CID 91561797
acetic acid;tris(3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]-N-methylbenzenesulfonamide);ethyl acetate
CID 159700085
N-[3-[3-[4-fluoro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]phenyl]sulfonylpropyl]methanesulfonamide
CID 46213262
4-[2-fluoro-5-(3-fluoro-5-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 68876326
4-[3-(3-ethylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinazoline
CID 25262111
4-[5-(3-chloro-5-methylsulfonylphenoxy)-2-fluorophenyl]-8-methoxyquinoline
CID 68878270
4-[2-fluoro-5-(4-methylsulfonylphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 68876323
2-[4-chloro-3-[8-(trifluoromethyl)quinazolin-4-yl]phenoxy]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 86643524

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline?
The IUPAC name of 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline (CID 25260843) is 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline.
What is the SMILES notation for 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline?
The canonical SMILES for 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline is CCS(=O)(=O)c1cc(F)cc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline?
The InChIKey is SEUMVZJSMMWOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF2N2O3S/c1-2-31(28,29)16-9-13(24)8-15(10-16)30-14-6-7-20(25)18(11-14)21-17-4-3-5-19(23)22(17)27-12-26-21/h3-12H,2H2,1H3.
What are the key properties of 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline?
8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline has a molecular weight of 460.89 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4-[5-(3-ethylsulfonyl-5-fluorophenoxy)-2-fluorophenyl]quinazoline is sourced from PubChem (CID 25260843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).