2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide

C₁₃H₇F₃N₂O₂S — CID 2579215

About 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide

2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide (PubChem CID 2579215) has the molecular formula C₁₃H₇F₃N₂O₂S and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide
• PubChem CID: 2579215
• Molecular Formula: C₁₃H₇F₃N₂O₂S
• Molecular Weight: 312.27 g/mol
• Exact Mass: 312.02
• IUPAC Name: 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide
• SMILES: N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(F)c1F
• InChI: InChI=1S/C13H7F3N2O2S/c14-9-5-6-10(13(16)12(9)15)18-21(19,20)11-4-2-1-3-8(11)7-17/h1-6,18H
• InChIKey: NFPQWAOGPOHOJR-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 69.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	312.27
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide?

The IUPAC name of 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide (CID 2579215) is 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide.

What is the SMILES notation for 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide?

The canonical SMILES for 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1ccc(F)c(F)c1F.

What is the InChIKey of 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide?

The InChIKey is NFPQWAOGPOHOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F3N2O2S/c14-9-5-6-10(13(16)12(9)15)18-21(19,20)11-4-2-1-3-8(11)7-17/h1-6,18H.

What are the key properties of 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide?

2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide has a molecular weight of 312.27 g/mol, XLogP of 2.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-(2,3,4-trifluorophenyl)benzenesulfonamide is sourced from PubChem (CID 2579215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 2579215 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.