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

C13H14BrFN6O4S2 — CID 162720092

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CC[C@H](Sc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C13H14BrFN6O4S2/c14-9-5-7(1-2-10(9)15)17-12(18-22)11-13(20-25-19-11)26-8-3-4-21(6-8)27(16,23)24/h1-2,5,8,22H,3-4,6H2,(H,17,18)(H2,16,23,24)/t8-/m0/s1
InChIKeyJYENNXSJPFLPEV-QMMMGPOBSA-N
MW481.33 g/mol
LogP1.40
Rot. Bonds5

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 162720092) has the molecular formula C13H14BrFN6O4S2 and a molecular weight of 481.33 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
PubChem CID162720092
Molecular FormulaC13H14BrFN6O4S2
Molecular Weight481.33 g/mol
Exact Mass479.97
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CC[C@H](Sc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C13H14BrFN6O4S2/c14-9-5-7(1-2-10(9)15)17-12(18-22)11-13(20-25-19-11)26-8-3-4-21(6-8)27(16,23)24/h1-2,5,8,22H,3-4,6H2,(H,17,18)(H2,16,23,24)/t8-/m0/s1
InChIKeyJYENNXSJPFLPEV-QMMMGPOBSA-N
XLogP1.40
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.33
LogP ≤ 51.40
H-Bond Donors ≤ 53
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-cyclohexylsulfanyl-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 138737781
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3S)-1-sulfamoylpiperidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 149226252
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)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157180310
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 159775425
N'-(3-bromo-4-fluorophenyl)-4-[(1-cyclopropylsulfonylazetidin-3-yl)methylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 153114252
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-methylacetamide
CID 137223177
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-oxobutylsulfanyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159553360
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-[(6-oxopiperidin-2-yl)methylsulfanyl]-1,2,5-oxadiazole-3-carboximidamide
CID 166596533
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 175435346
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]-N-ethylacetamide
CID 137223131

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide (CID 162720092) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N1CC[C@H](Sc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is JYENNXSJPFLPEV-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14BrFN6O4S2/c14-9-5-7(1-2-10(9)15)17-12(18-22)11-13(20-25-19-11)26-8-3-4-21(6-8)27(16,23)24/h1-2,5,8,22H,3-4,6H2,(H,17,18)(H2,16,23,24)/t8-/m0/s1.
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 481.33 g/mol, XLogP of 1.40, 5 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)-N-hydroxy-4-[(3S)-1-sulfamoylpyrrolidin-3-yl]sulfanyl-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 162720092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).