N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide

C16H15F3N6O6S2 — CID 139461530

About N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide

N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide (PubChem CID 139461530) has the molecular formula C16H15F3N6O6S2 and a molecular weight of 508.46 g/mol. Its IUPAC name is N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide.

Molecular Properties

• Compound Name: N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide
• PubChem CID: 139461530
• Molecular Formula: C16H15F3N6O6S2
• Molecular Weight: 508.46 g/mol
• Exact Mass: 508.04
• IUPAC Name: N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide
• SMILES: CC(CSc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)F)c1)NC(=O)CS(N)(=O)=O
• InChI: InChI=1S/C16H15F3N6O6S2/c1-7(21-11(26)6-33(20,28)29)5-32-15-12(22-31-24-15)14-23-30-16(27)25(14)8-2-3-10(17)9(4-8)13(18)19/h2-4,7,13H,5-6H2,1H3,(H,21,26)(H2,20,28,29)
• InChIKey: DDWHXIDHGMYMRG-UHFFFAOYSA-N
• XLogP: 0.84
• TPSA: 176.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.46
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide?

The IUPAC name of N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide (CID 139461530) is N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide.

What is the SMILES notation for N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide?

The canonical SMILES for N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide is CC(CSc1nonc1-c1noc(=O)n1-c1ccc(F)c(C(F)F)c1)NC(=O)CS(N)(=O)=O.

What is the InChIKey of N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide?

The InChIKey is DDWHXIDHGMYMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N6O6S2/c1-7(21-11(26)6-33(20,28)29)5-32-15-12(22-31-24-15)14-23-30-16(27)25(14)8-2-3-10(17)9(4-8)13(18)19/h2-4,7,13H,5-6H2,1H3,(H,21,26)(H2,20,28,29).

What are the key properties of N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide?

N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide has a molecular weight of 508.46 g/mol, XLogP of 0.84, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-[4-[3-(difluoromethyl)-4-fluorophenyl]-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]propan-2-yl]-2-sulfamoylacetamide is sourced from PubChem (CID 139461530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).