3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide

C16H19BrFN5O4S — CID 172950668

About 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide

3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide (PubChem CID 172950668) has the molecular formula C16H19BrFN5O4S and a molecular weight of 476.33 g/mol. Its IUPAC name is 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide.

Molecular Properties

• Compound Name: 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide
• PubChem CID: 172950668
• Molecular Formula: C16H19BrFN5O4S
• Molecular Weight: 476.33 g/mol
• Exact Mass: 475.03
• IUPAC Name: 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide
• SMILES: NS(=O)(=O)N1CC(CCCc2nonc2/C(Cc2ccc(F)c(Br)c2)=N/O)C1
• InChI: InChI=1S/C16H19BrFN5O4S/c17-12-6-10(4-5-13(12)18)7-15(20-24)16-14(21-27-22-16)3-1-2-11-8-23(9-11)28(19,25)26/h4-6,11,24H,1-3,7-9H2,(H2,19,25,26)/b20-15+
• InChIKey: GPIYGMWOMBOJPH-HMMYKYKNSA-N
• XLogP: 1.85
• TPSA: 134.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.33
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide?

The IUPAC name of 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide (CID 172950668) is 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide.

What is the SMILES notation for 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide?

The canonical SMILES for 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide is NS(=O)(=O)N1CC(CCCc2nonc2/C(Cc2ccc(F)c(Br)c2)=N/O)C1.

What is the InChIKey of 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide?

The InChIKey is GPIYGMWOMBOJPH-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H19BrFN5O4S/c17-12-6-10(4-5-13(12)18)7-15(20-24)16-14(21-27-22-16)3-1-2-11-8-23(9-11)28(19,25)26/h4-6,11,24H,1-3,7-9H2,(H2,19,25,26)/b20-15+.

What are the key properties of 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide?

3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide has a molecular weight of 476.33 g/mol, XLogP of 1.85, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propyl]azetidine-1-sulfonamide is sourced from PubChem (CID 172950668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).