N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C₁₃H₆F₆INO₂S — CID 156833350

About N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 156833350) has the molecular formula C₁₃H₆F₆INO₂S and a molecular weight of 481.16 g/mol. Its IUPAC name is N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
• PubChem CID: 156833350
• Molecular Formula: C₁₃H₆F₆INO₂S
• Molecular Weight: 481.16 g/mol
• Exact Mass: 480.91
• IUPAC Name: N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
• SMILES: O=S(=O)(Nc1ccc(F)c(I)c1F)c1ccc(F)c(C(F)(F)F)c1
• InChI: InChI=1S/C13H6F6INO2S/c14-8-2-1-6(5-7(8)13(17,18)19)24(22,23)21-10-4-3-9(15)12(20)11(10)16/h1-5,21H
• InChIKey: OATVAGAGHLJPDK-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 46.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.16
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The IUPAC name of N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 156833350) is N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

What is the SMILES notation for N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The canonical SMILES for N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(F)c(I)c1F)c1ccc(F)c(C(F)(F)F)c1.

What is the InChIKey of N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

The InChIKey is OATVAGAGHLJPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F6INO2S/c14-8-2-1-6(5-7(8)13(17,18)19)24(22,23)21-10-4-3-9(15)12(20)11(10)16/h1-5,21H.

What are the key properties of N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?

N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 481.16 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-difluoro-3-iodophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 156833350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156833350 — identifiers, structure, computed properties (public domain)

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