5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid

C20H18ClF2N3O6S — CID 138520399

About 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid

5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid (PubChem CID 138520399) has the molecular formula C20H18ClF2N3O6S and a molecular weight of 501.90 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid.

Molecular Properties

• Compound Name: 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
• PubChem CID: 138520399
• Molecular Formula: C20H18ClF2N3O6S
• Molecular Weight: 501.90 g/mol
• Exact Mass: 501.06
• IUPAC Name: 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid
• SMILES: Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2cc(F)c(Cl)cc2C(=O)O)c2n[nH]c(=O)o2)c1C
• InChI: InChI=1S/C20H18ClF2N3O6S/c1-8-4-5-13(22)16(9(8)2)10(3)17(18-24-25-20(29)32-18)26-33(30,31)15-7-14(23)12(21)6-11(15)19(27)28/h4-7,10,17,26H,1-3H3,(H,25,29)(H,27,28)
• InChIKey: SNWLCKAUHVWOLQ-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 142.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.90
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid?

The IUPAC name of 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid (CID 138520399) is 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid.

What is the SMILES notation for 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid?

The canonical SMILES for 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid is Cc1ccc(F)c(C(C)C(NS(=O)(=O)c2cc(F)c(Cl)cc2C(=O)O)c2n[nH]c(=O)o2)c1C.

What is the InChIKey of 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid?

The InChIKey is SNWLCKAUHVWOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O6S/c1-8-4-5-13(22)16(9(8)2)10(3)17(18-24-25-20(29)32-18)26-33(30,31)15-7-14(23)12(21)6-11(15)19(27)28/h4-7,10,17,26H,1-3H3,(H,25,29)(H,27,28).

What are the key properties of 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid?

5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid has a molecular weight of 501.90 g/mol, XLogP of 3.43, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-4-fluoro-2-[[2-(6-fluoro-2,3-dimethylphenyl)-1-(2-oxo-3H-1,3,4-oxadiazol-5-yl)propyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 138520399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).