N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide

C14H16BrFN6O5S — CID 157180310

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CC(O)(CCc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C14H16BrFN6O5S/c15-9-5-8(1-2-10(9)16)18-13(19-24)12-11(20-27-21-12)3-4-14(23)6-22(7-14)28(17,25)26/h1-2,5,23-24H,3-4,6-7H2,(H,18,19)(H2,17,25,26)
InChIKeyAOMNUXKQKFXPDP-UHFFFAOYSA-N
MW479.29 g/mol
LogP0.21
Rot. Bonds6

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157180310) has the molecular formula C14H16BrFN6O5S and a molecular weight of 479.29 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157180310
Molecular FormulaC14H16BrFN6O5S
Molecular Weight479.29 g/mol
Exact Mass478.01
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
SMILESNS(=O)(=O)N1CC(O)(CCc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1
InChIInChI=1S/C14H16BrFN6O5S/c15-9-5-8(1-2-10(9)16)18-13(19-24)12-11(20-27-21-12)3-4-14(23)6-22(7-14)28(17,25)26/h1-2,5,23-24H,3-4,6-7H2,(H,18,19)(H2,17,25,26)
InChIKeyAOMNUXKQKFXPDP-UHFFFAOYSA-N
XLogP0.21
TPSA167.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.29
LogP ≤ 50.21
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)-N-hydroxy-4-[(3-hydroxy-1-sulfamoylazetidin-3-yl)methoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 159775425
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)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032
N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 157175507
N'-(3-bromo-4-fluorophenyl)-4-[5-(N,S-dimethylsulfonimidoyl)pentyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159086182
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157404129
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[[(3R)-3-hydroxy-1-(methylsulfamoyl)pyrrolidin-3-yl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 158840632
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(3-methylsulfanylpropyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159454956
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-[[(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-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide
CID 136602657

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide (CID 157180310) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)N1CC(O)(CCc2nonc2/C(=N/c2ccc(F)c(Br)c2)NO)C1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is AOMNUXKQKFXPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN6O5S/c15-9-5-8(1-2-10(9)16)18-13(19-24)12-11(20-27-21-12)3-4-14(23)6-22(7-14)28(17,25)26/h1-2,5,23-24H,3-4,6-7H2,(H,18,19)(H2,17,25,26).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 479.29 g/mol, XLogP of 0.21, 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-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157180310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).