3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide

C20H23F3IN3O4S — CID 11606734

About 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide (PubChem CID 11606734) has the molecular formula C20H23F3IN3O4S and a molecular weight of 585.39 g/mol. Its IUPAC name is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide.

Molecular Properties

• Compound Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide
• PubChem CID: 11606734
• Molecular Formula: C20H23F3IN3O4S
• Molecular Weight: 585.39 g/mol
• Exact Mass: 585.04
• IUPAC Name: 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide
• SMILES: CSCCCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F
• InChI: InChI=1S/C20H23F3IN3O4S/c1-32-8-2-6-30-25-11-12-9-14(20(29)27-31-7-5-28)19(18(23)17(12)22)26-16-4-3-13(24)10-15(16)21/h3-4,9-10,25-26,28H,2,5-8,11H2,1H3,(H,27,29)
• InChIKey: WBIODLIVLLITOU-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 91.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.39
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide?

The IUPAC name of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide (CID 11606734) is 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide.

What is the SMILES notation for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide?

The canonical SMILES for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide is CSCCCONCc1cc(C(=O)NOCCO)c(Nc2ccc(I)cc2F)c(F)c1F.

What is the InChIKey of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide?

The InChIKey is WBIODLIVLLITOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3IN3O4S/c1-32-8-2-6-30-25-11-12-9-14(20(29)27-31-7-5-28)19(18(23)17(12)22)26-16-4-3-13(24)10-15(16)21/h3-4,9-10,25-26,28H,2,5-8,11H2,1H3,(H,27,29).

What are the key properties of 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide?

3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide has a molecular weight of 585.39 g/mol, XLogP of 3.88, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-difluoro-2-(2-fluoro-4-iodoanilino)-N-(2-hydroxyethoxy)-5-[(3-methylsulfanylpropoxyamino)methyl]benzamide is sourced from PubChem (CID 11606734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).