2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid

C29H26ClFN4O11S — CID 19432616

About 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid

2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid (PubChem CID 19432616) has the molecular formula C29H26ClFN4O11S and a molecular weight of 693.06 g/mol. Its IUPAC name is 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid
• PubChem CID: 19432616
• Molecular Formula: C29H26ClFN4O11S
• Molecular Weight: 693.06 g/mol
• Exact Mass: 692.10
• IUPAC Name: 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid
• SMILES: COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(OC)c(OCC(=O)O)c3)ncnc2OCCOC(=O)Nc2ccccc2F)c1
• InChI: InChI=1S/C29H26ClFN4O11S/c1-41-17-7-9-19(30)23(13-17)46-26-27(35-47(39,40)18-8-10-22(42-2)24(14-18)45-15-25(36)37)32-16-33-28(26)43-11-12-44-29(38)34-21-6-4-3-5-20(21)31/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,34,38)(H,36,37)(H,32,33,35)
• InChIKey: ADWHPQFNQNOMBN-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 193.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.06
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid?

The IUPAC name of 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid (CID 19432616) is 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid.

What is the SMILES notation for 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid?

The canonical SMILES for 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid is COc1ccc(Cl)c(Oc2c(NS(=O)(=O)c3ccc(OC)c(OCC(=O)O)c3)ncnc2OCCOC(=O)Nc2ccccc2F)c1.

What is the InChIKey of 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid?

The InChIKey is ADWHPQFNQNOMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O11S/c1-41-17-7-9-19(30)23(13-17)46-26-27(35-47(39,40)18-8-10-22(42-2)24(14-18)45-15-25(36)37)32-16-33-28(26)43-11-12-44-29(38)34-21-6-4-3-5-20(21)31/h3-10,13-14,16H,11-12,15H2,1-2H3,(H,34,38)(H,36,37)(H,32,33,35).

What are the key properties of 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid?

2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid has a molecular weight of 693.06 g/mol, XLogP of 4.97, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[[5-(2-chloro-5-methoxyphenoxy)-6-[2-[(2-fluorophenyl)carbamoyloxy]ethoxy]pyrimidin-4-yl]sulfamoyl]-2-methoxyphenoxy]acetic acid is sourced from PubChem (CID 19432616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).