4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol

C22H24ClN3O4S — CID 169088953

IUPAC4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-31(28,29)13-14-3-2-4-16(11-14)25-22-24-12-15-5-10-19(23)21(20(15)26-22)30-18-8-6-17(27)7-9-18/h2-5,10-12,17-18,27H,6-9,13H2,1H3,(H,24,25,26)
InChIKeyXCOBPIIWYIFZAD-UHFFFAOYSA-N
MW461.97 g/mol
LogP4.25
Rot. Bonds6

About 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol

4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol (PubChem CID 169088953) has the molecular formula C22H24ClN3O4S and a molecular weight of 461.97 g/mol. Its IUPAC name is 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol.

Molecular Properties

Compound Name4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
PubChem CID169088953
Molecular FormulaC22H24ClN3O4S
Molecular Weight461.97 g/mol
Exact Mass461.12
IUPAC Name4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol
SMILESCS(=O)(=O)Cc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)c1
InChIInChI=1S/C22H24ClN3O4S/c1-31(28,29)13-14-3-2-4-16(11-14)25-22-24-12-15-5-10-19(23)21(20(15)26-22)30-18-8-6-17(27)7-9-18/h2-5,10-12,17-18,27H,6-9,13H2,1H3,(H,24,25,26)
InChIKeyXCOBPIIWYIFZAD-UHFFFAOYSA-N
XLogP4.25
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
The IUPAC name of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol (CID 169088953) is 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol.
What is the SMILES notation for 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
The canonical SMILES for 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol is CS(=O)(=O)Cc1cccc(Nc2ncc3ccc(Cl)c(OC4CCC(O)CC4)c3n2)c1.
What is the InChIKey of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
The InChIKey is XCOBPIIWYIFZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O4S/c1-31(28,29)13-14-3-2-4-16(11-14)25-22-24-12-15-5-10-19(23)21(20(15)26-22)30-18-8-6-17(27)7-9-18/h2-5,10-12,17-18,27H,6-9,13H2,1H3,(H,24,25,26).
What are the key properties of 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol?
4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol has a molecular weight of 461.97 g/mol, XLogP of 4.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-2-[3-(methylsulfonylmethyl)anilino]quinazolin-8-yl]oxycyclohexan-1-ol is sourced from PubChem (CID 169088953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).