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

C22H16ClFN2O3S — CID 25260845

IUPAC8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline
SMILESCCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H16ClFN2O3S/c1-2-30(27,28)16-6-3-5-14(11-16)29-15-9-10-20(24)18(12-15)21-17-7-4-8-19(23)22(17)26-13-25-21/h3-13H,2H2,1H3
InChIKeyDPUISGOBXKDACO-UHFFFAOYSA-N
MW442.90 g/mol
LogP5.68
Rot. Bonds5

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

8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline (PubChem CID 25260845) has the molecular formula C22H16ClFN2O3S and a molecular weight of 442.90 g/mol. Its IUPAC name is 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline.

Molecular Properties

Compound Name8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline
PubChem CID25260845
Molecular FormulaC22H16ClFN2O3S
Molecular Weight442.90 g/mol
Exact Mass442.06
IUPAC Name8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline
SMILESCCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C22H16ClFN2O3S/c1-2-30(27,28)16-6-3-5-14(11-16)29-15-9-10-20(24)18(12-15)21-17-7-4-8-19(23)22(17)26-13-25-21/h3-13H,2H2,1H3
InChIKeyDPUISGOBXKDACO-UHFFFAOYSA-N
XLogP5.68
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 ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline?
The IUPAC name of 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline (CID 25260845) is 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline.
What is the SMILES notation for 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline?
The canonical SMILES for 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline is CCS(=O)(=O)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline?
The InChIKey is DPUISGOBXKDACO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O3S/c1-2-30(27,28)16-6-3-5-14(11-16)29-15-9-10-20(24)18(12-15)21-17-7-4-8-19(23)22(17)26-13-25-21/h3-13H,2H2,1H3.
What are the key properties of 8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline?
8-chloro-4-[5-(3-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline has a molecular weight of 442.90 g/mol, XLogP of 5.68, 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-ethylsulfonylphenoxy)-2-fluorophenyl]quinazoline is sourced from PubChem (CID 25260845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).