N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C14H18BrFN6O4S — CID 139381865

IUPACN'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCN(C)S(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H18BrFN6O4S/c1-22(2)27(24,25)7-3-6-17-13-12(20-26-21-13)14(19-23)18-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyKISCJPSVCYZKED-UHFFFAOYSA-N
MW465.31 g/mol
LogP1.72
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139381865) has the molecular formula C14H18BrFN6O4S and a molecular weight of 465.31 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139381865
Molecular FormulaC14H18BrFN6O4S
Molecular Weight465.31 g/mol
Exact Mass464.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCN(C)S(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H18BrFN6O4S/c1-22(2)27(24,25)7-3-6-17-13-12(20-26-21-13)14(19-23)18-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,21)(H,18,19)
InChIKeyKISCJPSVCYZKED-UHFFFAOYSA-N
XLogP1.72
TPSA132.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.31
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 139381865) is N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CN(C)S(=O)(=O)CCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is KISCJPSVCYZKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN6O4S/c1-22(2)27(24,25)7-3-6-17-13-12(20-26-21-13)14(19-23)18-9-4-5-11(16)10(15)8-9/h4-5,8,23H,3,6-7H2,1-2H3,(H,17,21)(H,18,19).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 465.31 g/mol, XLogP of 1.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[3-(dimethylsulfamoyl)propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139381865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).