N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide

C12H14BrFN4O3S — CID 126593045

IUPACN'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(S(N)(=O)=O)C1
InChIInChI=1S/C12H14BrFN4O3S/c13-9-5-8(1-2-10(9)14)17-12(15)11(19)7-3-4-18(6-7)22(16,20)21/h1-2,5,7H,3-4,6H2,(H2,15,17)(H2,16,20,21)
InChIKeyRBZNRDYQXCGXTO-UHFFFAOYSA-N
MW393.24 g/mol
LogP0.67
Rot. Bonds4

About N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide

N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide (PubChem CID 126593045) has the molecular formula C12H14BrFN4O3S and a molecular weight of 393.24 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide
PubChem CID126593045
Molecular FormulaC12H14BrFN4O3S
Molecular Weight393.24 g/mol
Exact Mass392.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide
SMILESN/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(S(N)(=O)=O)C1
InChIInChI=1S/C12H14BrFN4O3S/c13-9-5-8(1-2-10(9)14)17-12(15)11(19)7-3-4-18(6-7)22(16,20)21/h1-2,5,7H,3-4,6H2,(H2,15,17)(H2,16,20,21)
InChIKeyRBZNRDYQXCGXTO-UHFFFAOYSA-N
XLogP0.67
TPSA118.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide (CID 126593045) is N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide is N/C(=N\c1ccc(F)c(Br)c1)C(=O)C1CCN(S(N)(=O)=O)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide?
The InChIKey is RBZNRDYQXCGXTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O3S/c13-9-5-8(1-2-10(9)14)17-12(15)11(19)7-3-4-18(6-7)22(16,20)21/h1-2,5,7H,3-4,6H2,(H2,15,17)(H2,16,20,21).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide?
N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide has a molecular weight of 393.24 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-2-oxo-2-(1-sulfamoylpyrrolidin-3-yl)ethanimidamide is sourced from PubChem (CID 126593045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).