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

C17H22BrFN4O6S2 — CID 172918165

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

2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide (PubChem CID 172918165) has the molecular formula C17H22BrFN4O6S2 and a molecular weight of 541.42 g/mol. Its IUPAC name is 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide.

Molecular Properties

• Compound Name: 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide
• PubChem CID: 172918165
• Molecular Formula: C17H22BrFN4O6S2
• Molecular Weight: 541.42 g/mol
• Exact Mass: 540.01
• IUPAC Name: 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide
• SMILES: CN(C)S(=O)(=O)CCS(=O)(=O)CCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O
• InChI: InChI=1S/C17H22BrFN4O6S2/c1-23(2)31(27,28)9-8-30(25,26)7-3-4-15-17(22-29-21-15)16(20-24)11-12-5-6-14(19)13(18)10-12/h5-6,10,24H,3-4,7-9,11H2,1-2H3/b20-16+
• InChIKey: MEQMBLKYDIZWAV-CAPFRKAQSA-N
• XLogP: 1.63
• TPSA: 143.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.42
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide?

The IUPAC name of 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide (CID 172918165) is 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide.

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

The canonical SMILES for 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide is CN(C)S(=O)(=O)CCS(=O)(=O)CCCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O.

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

The InChIKey is MEQMBLKYDIZWAV-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H22BrFN4O6S2/c1-23(2)31(27,28)9-8-30(25,26)7-3-4-15-17(22-29-21-15)16(20-24)11-12-5-6-14(19)13(18)10-12/h5-6,10,24H,3-4,7-9,11H2,1-2H3/b20-16+.

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

2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide has a molecular weight of 541.42 g/mol, XLogP of 1.63, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]propylsulfonyl]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 172918165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).