ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate

C25H25Cl4N3O6S — CID 139697764

About ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate

ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate (PubChem CID 139697764) has the molecular formula C25H25Cl4N3O6S and a molecular weight of 637.37 g/mol. Its IUPAC name is ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate
• PubChem CID: 139697764
• Molecular Formula: C25H25Cl4N3O6S
• Molecular Weight: 637.37 g/mol
• Exact Mass: 635.02
• IUPAC Name: ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate
• SMILES: CCOC(=O)COc1ccccc1S(=O)(=O)N(C)c1cc(C)cc(OCCNc2c(Cl)c(Cl)nc(Cl)c2Cl)c1
• InChI: InChI=1S/C25H25Cl4N3O6S/c1-4-36-20(33)14-38-18-7-5-6-8-19(18)39(34,35)32(3)16-11-15(2)12-17(13-16)37-10-9-30-23-21(26)24(28)31-25(29)22(23)27/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,30,31)
• InChIKey: BKYXQRXIICIRAQ-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 107.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.37
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate?

The IUPAC name of ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate (CID 139697764) is ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate is CCOC(=O)COc1ccccc1S(=O)(=O)N(C)c1cc(C)cc(OCCNc2c(Cl)c(Cl)nc(Cl)c2Cl)c1.

What is the InChIKey of ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate?

The InChIKey is BKYXQRXIICIRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl4N3O6S/c1-4-36-20(33)14-38-18-7-5-6-8-19(18)39(34,35)32(3)16-11-15(2)12-17(13-16)37-10-9-30-23-21(26)24(28)31-25(29)22(23)27/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,30,31).

What are the key properties of ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate?

ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate has a molecular weight of 637.37 g/mol, XLogP of 6.26, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[methyl-[3-methyl-5-[2-[(2,3,5,6-tetrachloro-4-pyridinyl)amino]ethoxy]phenyl]sulfamoyl]phenoxy]acetate is sourced from PubChem (CID 139697764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).