2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide

C22H12ClF4N3O4S — CID 86713535

About 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide

2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide (PubChem CID 86713535) has the molecular formula C22H12ClF4N3O4S and a molecular weight of 525.87 g/mol. Its IUPAC name is 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide
• PubChem CID: 86713535
• Molecular Formula: C22H12ClF4N3O4S
• Molecular Weight: 525.87 g/mol
• Exact Mass: 525.02
• IUPAC Name: 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide
• SMILES: O=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc12
• InChI: InChI=1S/C22H12ClF4N3O4S/c23-16-5-2-6-17(24)20(16)21(32)28-13-7-8-15-18(11-31)29-30(19(15)10-13)35(33,34)14-4-1-3-12(9-14)22(25,26)27/h1-11H,(H,28,32)
• InChIKey: PAHZNKLFXCNZIF-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 98.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.87
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?

The IUPAC name of 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide (CID 86713535) is 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide.

What is the SMILES notation for 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?

The canonical SMILES for 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide is O=Cc1nn(S(=O)(=O)c2cccc(C(F)(F)F)c2)c2cc(NC(=O)c3c(F)cccc3Cl)ccc12.

What is the InChIKey of 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?

The InChIKey is PAHZNKLFXCNZIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF4N3O4S/c23-16-5-2-6-17(24)20(16)21(32)28-13-7-8-15-18(11-31)29-30(19(15)10-13)35(33,34)14-4-1-3-12(9-14)22(25,26)27/h1-11H,(H,28,32).

What are the key properties of 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide?

2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide has a molecular weight of 525.87 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-fluoro-N-[3-formyl-1-[3-(trifluoromethyl)phenyl]sulfonylindazol-6-yl]benzamide is sourced from PubChem (CID 86713535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).