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

C16H20BrFN6O4S — CID 163498718

IUPACN'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESO=S(=O)(CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC1CCCC1
InChIInChI=1S/C16H20BrFN6O4S/c17-12-9-11(5-6-13(12)18)20-16(21-25)14-15(23-28-22-14)19-7-8-29(26,27)24-10-3-1-2-4-10/h5-6,9-10,24-25H,1-4,7-8H2,(H,19,23)(H,20,21)
InChIKeyCSWYHGAILOHCGJ-UHFFFAOYSA-N
MW491.34 g/mol
LogP2.30
Rot. Bonds8

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

N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 163498718) has the molecular formula C16H20BrFN6O4S and a molecular weight of 491.34 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID163498718
Molecular FormulaC16H20BrFN6O4S
Molecular Weight491.34 g/mol
Exact Mass490.04
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESO=S(=O)(CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC1CCCC1
InChIInChI=1S/C16H20BrFN6O4S/c17-12-9-11(5-6-13(12)18)20-16(21-25)14-15(23-28-22-14)19-7-8-29(26,27)24-10-3-1-2-4-10/h5-6,9-10,24-25H,1-4,7-8H2,(H,19,23)(H,20,21)
InChIKeyCSWYHGAILOHCGJ-UHFFFAOYSA-N
XLogP2.30
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-(3-bromo-4-fluorophenyl)-4-[2-(N-cyclopropylsulfonyl-S-methylsulfonimidoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137245032
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(2-sulfamoylcyclohexyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 160770200
N'-(3-bromo-4-fluorophenyl)-4-[3-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
N'-(3-bromo-4-fluorophenyl)-4-[2-[1-(dimethylsulfamoyl)azetidin-3-yl]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 157411898
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[3-[hydroxy(dimethyl)silyl]propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 142330513
N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 153114252
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 137194234
4-(2-aminooxyethylamino)-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137298210
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145042282

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 163498718) is N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is O=S(=O)(CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO)NC1CCCC1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is CSWYHGAILOHCGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN6O4S/c17-12-9-11(5-6-13(12)18)20-16(21-25)14-15(23-28-22-14)19-7-8-29(26,27)24-10-3-1-2-4-10/h5-6,9-10,24-25H,1-4,7-8H2,(H,19,23)(H,20,21).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 491.34 g/mol, XLogP of 2.30, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 163498718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).