3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol

C23H18ClFN2O4S — CID 25261002

IUPAC3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol
SMILESO=S(=O)(CCCO)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C23H18ClFN2O4S/c24-20-7-2-6-18-22(26-14-27-23(18)20)19-13-16(8-9-21(19)25)31-15-4-1-5-17(12-15)32(29,30)11-3-10-28/h1-2,4-9,12-14,28H,3,10-11H2
InChIKeyLKGFKICXAJSTCT-UHFFFAOYSA-N
MW472.93 g/mol
LogP5.04
Rot. Bonds7

About 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol

3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol (PubChem CID 25261002) has the molecular formula C23H18ClFN2O4S and a molecular weight of 472.93 g/mol. Its IUPAC name is 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol
PubChem CID25261002
Molecular FormulaC23H18ClFN2O4S
Molecular Weight472.93 g/mol
Exact Mass472.07
IUPAC Name3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol
SMILESO=S(=O)(CCCO)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C23H18ClFN2O4S/c24-20-7-2-6-18-22(26-14-27-23(18)20)19-13-16(8-9-21(19)25)31-15-4-1-5-17(12-15)32(29,30)11-3-10-28/h1-2,4-9,12-14,28H,3,10-11H2
InChIKeyLKGFKICXAJSTCT-UHFFFAOYSA-N
XLogP5.04
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.93
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol (CID 25261002) is 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol is O=S(=O)(CCCO)c1cccc(Oc2ccc(F)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol?
The InChIKey is LKGFKICXAJSTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4S/c24-20-7-2-6-18-22(26-14-27-23(18)20)19-13-16(8-9-21(19)25)31-15-4-1-5-17(12-15)32(29,30)11-3-10-28/h1-2,4-9,12-14,28H,3,10-11H2.
What are the key properties of 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol?
3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol has a molecular weight of 472.93 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(8-chloroquinazolin-4-yl)-4-fluorophenoxy]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 25261002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).