N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide

C14H14BrFN6O8S2 — CID 175835295

About N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide

N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide (PubChem CID 175835295) has the molecular formula C14H14BrFN6O8S2 and a molecular weight of 557.34 g/mol. Its IUPAC name is N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide
• PubChem CID: 175835295
• Molecular Formula: C14H14BrFN6O8S2
• Molecular Weight: 557.34 g/mol
• Exact Mass: 555.95
• IUPAC Name: N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide
• SMILES: CS(=O)(=O)N(OCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)S(C)(=O)=O
• InChI: InChI=1S/C14H14BrFN6O8S2/c1-31(24,25)22(32(2,26)27)28-6-5-17-12-11(18-30-19-12)13-20-29-14(23)21(13)8-3-4-10(16)9(15)7-8/h3-4,7H,5-6H2,1-2H3,(H,17,19)
• InChIKey: UXMQIOCOELFEAI-UHFFFAOYSA-N
• XLogP: 0.34
• TPSA: 179.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.34
LogP ≤ 5	0.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide (CID 175835295) is N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide.

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

The canonical SMILES for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide is CS(=O)(=O)N(OCCNc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1)S(C)(=O)=O.

What is the InChIKey of N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide?

The InChIKey is UXMQIOCOELFEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN6O8S2/c1-31(24,25)22(32(2,26)27)28-6-5-17-12-11(18-30-19-12)13-20-29-14(23)21(13)8-3-4-10(16)9(15)7-8/h3-4,7H,5-6H2,1-2H3,(H,17,19).

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

N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide has a molecular weight of 557.34 g/mol, XLogP of 0.34, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]amino]ethoxy]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 175835295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).