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

C12H14BrFN6O4S — CID 135895369

IUPACN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN6O4S/c1-25(22,23)16-5-4-15-11-10(19-24-20-11)12(18-21)17-7-2-3-9(14)8(13)6-7/h2-3,6,16,21H,4-5H2,1H3,(H,15,20)(H,17,18)
InChIKeyUCDYISCEVMDSNZ-UHFFFAOYSA-N
MW437.25 g/mol
LogP0.99
Rot. Bonds7

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

N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 135895369) has the molecular formula C12H14BrFN6O4S and a molecular weight of 437.25 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID135895369
Molecular FormulaC12H14BrFN6O4S
Molecular Weight437.25 g/mol
Exact Mass436.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C12H14BrFN6O4S/c1-25(22,23)16-5-4-15-11-10(19-24-20-11)12(18-21)17-7-2-3-9(14)8(13)6-7/h2-3,6,16,21H,4-5H2,1H3,(H,15,20)(H,17,18)
InChIKeyUCDYISCEVMDSNZ-UHFFFAOYSA-N
XLogP0.99
TPSA141.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 50.99
H-Bond Donors ≤ 54
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)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 135895369) is N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is UCDYISCEVMDSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN6O4S/c1-25(22,23)16-5-4-15-11-10(19-24-20-11)12(18-21)17-7-2-3-9(14)8(13)6-7/h2-3,6,16,21H,4-5H2,1H3,(H,15,20)(H,17,18).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 437.25 g/mol, XLogP of 0.99, 7 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-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 135895369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).