ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate

C24H27N3O10S — CID 70047898

About ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate

ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate (PubChem CID 70047898) has the molecular formula C24H27N3O10S and a molecular weight of 549.56 g/mol. Its IUPAC name is ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate.

Molecular Properties

• Compound Name: ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate
• PubChem CID: 70047898
• Molecular Formula: C24H27N3O10S
• Molecular Weight: 549.56 g/mol
• Exact Mass: 549.14
• IUPAC Name: ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate
• SMILES: CCOC(=O)C(OC)Oc1cccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c1
• InChI: InChI=1S/C24H27N3O10S/c1-4-34-23(29)24(33-3)36-16-8-7-9-17(14-16)38(30,31)27-21-20(22(26-15-25-21)35-13-12-28)37-19-11-6-5-10-18(19)32-2/h5-11,14-15,24,28H,4,12-13H2,1-3H3,(H,25,26,27)
• InChIKey: FROQRRJOENJASL-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 164.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.56
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?

The IUPAC name of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate (CID 70047898) is ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate.

What is the SMILES notation for ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?

The canonical SMILES for ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate is CCOC(=O)C(OC)Oc1cccc(S(=O)(=O)Nc2ncnc(OCCO)c2Oc2ccccc2OC)c1.

What is the InChIKey of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?

The InChIKey is FROQRRJOENJASL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O10S/c1-4-34-23(29)24(33-3)36-16-8-7-9-17(14-16)38(30,31)27-21-20(22(26-15-25-21)35-13-12-28)37-19-11-6-5-10-18(19)32-2/h5-11,14-15,24,28H,4,12-13H2,1-3H3,(H,25,26,27).

What are the key properties of ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate?

ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate has a molecular weight of 549.56 g/mol, XLogP of 2.36, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[3-[[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)pyrimidin-4-yl]sulfamoyl]phenoxy]-2-methoxyacetate is sourced from PubChem (CID 70047898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).