4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid

C22H14ClF3N4O5S — CID 66601030

About 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid (PubChem CID 66601030) has the molecular formula C22H14ClF3N4O5S and a molecular weight of 538.89 g/mol. Its IUPAC name is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
• PubChem CID: 66601030
• Molecular Formula: C22H14ClF3N4O5S
• Molecular Weight: 538.89 g/mol
• Exact Mass: 538.03
• IUPAC Name: 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid
• SMILES: O=C(O)c1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3)n2)c2ncc(C(F)(F)F)cc2Cl)cc1
• InChI: InChI=1S/C22H14ClF3N4O5S/c23-17-10-15(22(24,25)26)11-27-19(17)30(36(33,34)16-8-6-14(7-9-16)21(31)32)12-18-28-20(35-29-18)13-4-2-1-3-5-13/h1-11H,12H2,(H,31,32)
• InChIKey: HBLCOLZZMKIYTF-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 126.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.89
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid?

The IUPAC name of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid (CID 66601030) is 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid?

The canonical SMILES for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)N(Cc2noc(-c3ccccc3)n2)c2ncc(C(F)(F)F)cc2Cl)cc1.

What is the InChIKey of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid?

The InChIKey is HBLCOLZZMKIYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N4O5S/c23-17-10-15(22(24,25)26)11-27-19(17)30(36(33,34)16-8-6-14(7-9-16)21(31)32)12-18-28-20(35-29-18)13-4-2-1-3-5-13/h1-11H,12H2,(H,31,32).

What are the key properties of 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid?

4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid has a molecular weight of 538.89 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 66601030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).