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

C22H16ClFN2O3S — CID 25260844

IUPAC8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline
SMILESCS(=O)(=O)c1cccc(COc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H16ClFN2O3S/c1-30(27,28)16-5-2-4-14(10-16)12-29-15-8-9-20(24)18(11-15)21-17-6-3-7-19(23)22(17)26-13-25-21/h2-11,13H,12H2,1H3
InChIKeyUZYGQNWRCSIZHA-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.07
Rot. Bonds5

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

8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline (PubChem CID 25260844) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline.

Molecular Properties

Compound Name8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline
PubChem CID25260844
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline
SMILESCS(=O)(=O)c1cccc(COc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H16ClFN2O3S/c1-30(27,28)16-5-2-4-14(10-16)12-29-15-8-9-20(24)18(11-15)21-17-6-3-7-19(23)22(17)26-13-25-21/h2-11,13H,12H2,1H3
InChIKeyUZYGQNWRCSIZHA-UHFFFAOYSA-N
XLogP5.07
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.90
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline?
The IUPAC name of 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline (CID 25260844) is 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline.
What is the SMILES notation for 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline?
The canonical SMILES for 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline is CS(=O)(=O)c1cccc(COc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline?
The InChIKey is UZYGQNWRCSIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c1-30(27,28)16-5-2-4-14(10-16)12-29-15-8-9-20(24)18(11-15)21-17-6-3-7-19(23)22(17)26-13-25-21/h2-11,13H,12H2,1H3.
What are the key properties of 8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline?
8-chloro-4-[2-fluoro-5-[(3-methylsulfonylphenyl)methoxy]phenyl]quinazoline has a molecular weight of 442.90 g/mol, XLogP of 5.07, 5 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-methylsulfonylphenyl)methoxy]phenyl]quinazoline is sourced from PubChem (CID 25260844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).