2-(4,4,4-trifluorobutylamino)benzenesulfonamide

C₁₀H₁₃F₃N₂O₂S — CID 113327785

About 2-(4,4,4-trifluorobutylamino)benzenesulfonamide

2-(4,4,4-trifluorobutylamino)benzenesulfonamide (PubChem CID 113327785) has the molecular formula C₁₀H₁₃F₃N₂O₂S and a molecular weight of 282.29 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutylamino)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-(4,4,4-trifluorobutylamino)benzenesulfonamide
• PubChem CID: 113327785
• Molecular Formula: C₁₀H₁₃F₃N₂O₂S
• Molecular Weight: 282.29 g/mol
• Exact Mass: 282.06
• IUPAC Name: 2-(4,4,4-trifluorobutylamino)benzenesulfonamide
• SMILES: NS(=O)(=O)c1ccccc1NCCCC(F)(F)F
• InChI: InChI=1S/C10H13F3N2O2S/c11-10(12,13)6-3-7-15-8-4-1-2-5-9(8)18(14,16)17/h1-2,4-5,15H,3,6-7H2,(H2,14,16,17)
• InChIKey: RWVKMSMYVZURGY-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 72.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	282.29
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?

The IUPAC name of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide (CID 113327785) is 2-(4,4,4-trifluorobutylamino)benzenesulfonamide.

What is the SMILES notation for 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?

The canonical SMILES for 2-(4,4,4-trifluorobutylamino)benzenesulfonamide is NS(=O)(=O)c1ccccc1NCCCC(F)(F)F.

What is the InChIKey of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?

The InChIKey is RWVKMSMYVZURGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2S/c11-10(12,13)6-3-7-15-8-4-1-2-5-9(8)18(14,16)17/h1-2,4-5,15H,3,6-7H2,(H2,14,16,17).

What are the key properties of 2-(4,4,4-trifluorobutylamino)benzenesulfonamide?

2-(4,4,4-trifluorobutylamino)benzenesulfonamide has a molecular weight of 282.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,4,4-trifluorobutylamino)benzenesulfonamide is sourced from PubChem (CID 113327785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 113327785 — identifiers, structure, computed properties (public domain)

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