N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

C15H19BrFN7O4S — CID 149226252

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C15H19BrFN7O4S/c16-11-6-10(3-4-12(11)17)20-15(21-25)13-14(23-28-22-13)19-7-9-2-1-5-24(8-9)29(18,26)27/h3-4,6,9,25H,1-2,5,7-8H2,(H,19,23)(H,20,21)(H2,18,26,27)/t9-/m0/s1
InChIKeyXJKNBQWZESIJKO-VIFPVBQESA-N
MW492.33 g/mol
LogP1.36
Rot. Bonds6

About N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 149226252) has the molecular formula C15H19BrFN7O4S and a molecular weight of 492.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID149226252
Molecular FormulaC15H19BrFN7O4S
Molecular Weight492.33 g/mol
Exact Mass491.04
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C15H19BrFN7O4S/c16-11-6-10(3-4-12(11)17)20-15(21-25)13-14(23-28-22-13)19-7-9-2-1-5-24(8-9)29(18,26)27/h3-4,6,9,25H,1-2,5,7-8H2,(H,19,23)(H,20,21)(H2,18,26,27)/t9-/m0/s1
InChIKeyXJKNBQWZESIJKO-VIFPVBQESA-N
XLogP1.36
TPSA158.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.33
LogP ≤ 51.36
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'}

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Related Compounds

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-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435346
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(2-sulfamoyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-4-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435330
N'-(3-bromo-4-fluorophenyl)-4-[[(3R)-3-fluoro-1-sulfamoylpyrrolidin-3-yl]methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 160940793
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435338
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-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
CID 162720092
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-[2-(cyclopentylsulfamoyl)ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 163498718
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)-N-hydroxy-4-[[(2E)-2-hydroxyiminoethyl]amino]-1,2,5-oxadiazole-3-carboximidamide
CID 137298193
N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 156675046

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 149226252) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N1CCC[C@@H](CNc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is XJKNBQWZESIJKO-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19BrFN7O4S/c16-11-6-10(3-4-12(11)17)20-15(21-25)13-14(23-28-22-13)19-7-9-2-1-5-24(8-9)29(18,26)27/h3-4,6,9,25H,1-2,5,7-8H2,(H,19,23)(H,20,21)(H2,18,26,27)/t9-/m0/s1.
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 492.33 g/mol, XLogP of 1.36, 6 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)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 149226252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).