4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol

C24H20Cl2N2O4S — CID 25261320

IUPAC4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol
SMILESO=S(=O)(CCCCO)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C24H20Cl2N2O4S/c25-21-10-9-17(14-20(21)23-19-7-4-8-22(26)24(19)28-15-27-23)32-16-5-3-6-18(13-16)33(30,31)12-2-1-11-29/h3-10,13-15,29H,1-2,11-12H2
InChIKeyIOGGXULMLZDIKD-UHFFFAOYSA-N
MW503.41 g/mol
LogP5.94
Rot. Bonds8

About 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol

4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol (PubChem CID 25261320) has the molecular formula C24H20Cl2N2O4S and a molecular weight of 503.41 g/mol. Its IUPAC name is 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol.

Molecular Properties

Compound Name4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol
PubChem CID25261320
Molecular FormulaC24H20Cl2N2O4S
Molecular Weight503.41 g/mol
Exact Mass502.05
IUPAC Name4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol
SMILESO=S(=O)(CCCCO)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1
InChIInChI=1S/C24H20Cl2N2O4S/c25-21-10-9-17(14-20(21)23-19-7-4-8-22(26)24(19)28-15-27-23)32-16-5-3-6-18(13-16)33(30,31)12-2-1-11-29/h3-10,13-15,29H,1-2,11-12H2
InChIKeyIOGGXULMLZDIKD-UHFFFAOYSA-N
XLogP5.94
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.41
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol?
The IUPAC name of 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol (CID 25261320) is 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol.
What is the SMILES notation for 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol?
The canonical SMILES for 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol is O=S(=O)(CCCCO)c1cccc(Oc2ccc(Cl)c(-c3ncnc4c(Cl)cccc34)c2)c1.
What is the InChIKey of 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol?
The InChIKey is IOGGXULMLZDIKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N2O4S/c25-21-10-9-17(14-20(21)23-19-7-4-8-22(26)24(19)28-15-27-23)32-16-5-3-6-18(13-16)33(30,31)12-2-1-11-29/h3-10,13-15,29H,1-2,11-12H2.
What are the key properties of 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol?
4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol has a molecular weight of 503.41 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-chloro-3-(8-chloroquinazolin-4-yl)phenoxy]phenyl]sulfonylbutan-1-ol is sourced from PubChem (CID 25261320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).