3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide

C14H13BrFN5O5S2 — CID 162069473

About 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide

3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide (PubChem CID 162069473) has the molecular formula C14H13BrFN5O5S2 and a molecular weight of 494.32 g/mol. Its IUPAC name is 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
• PubChem CID: 162069473
• Molecular Formula: C14H13BrFN5O5S2
• Molecular Weight: 494.32 g/mol
• Exact Mass: 492.95
• IUPAC Name: 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide
• SMILES: CNS(=O)(=O)CCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
• InChI: InChI=1S/C14H13BrFN5O5S2/c1-17-28(23,24)6-2-5-27-13-11(18-26-20-13)12-19-25-14(22)21(12)8-3-4-10(16)9(15)7-8/h3-4,7,17H,2,5-6H2,1H3
• InChIKey: YBAMQECZWLNQAK-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 133.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.32
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide (CID 162069473) is 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide.

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

The canonical SMILES for 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide is CNS(=O)(=O)CCCSc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.

What is the InChIKey of 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide?

The InChIKey is YBAMQECZWLNQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN5O5S2/c1-17-28(23,24)6-2-5-27-13-11(18-26-20-13)12-19-25-14(22)21(12)8-3-4-10(16)9(15)7-8/h3-4,7,17H,2,5-6H2,1H3.

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

3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide has a molecular weight of 494.32 g/mol, XLogP of 1.81, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylpropane-1-sulfonamide is sourced from PubChem (CID 162069473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).