N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C13H15BrF2N6O3S — CID 157175507

IUPACN'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(=O)(CF)NCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H15BrF2N6O3S/c14-9-6-8(3-4-10(9)16)19-13(20-23)12-11(21-25-22-12)2-1-5-18-26(17,24)7-15/h3-4,6,23H,1-2,5,7H2,(H,19,20)(H2,17,18,24)
InChIKeyANYMPDNEKOTOFN-UHFFFAOYSA-N
MW453.27 g/mol
LogP2.44
Rot. Bonds8

About N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 157175507) has the molecular formula C13H15BrF2N6O3S and a molecular weight of 453.27 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID157175507
Molecular FormulaC13H15BrF2N6O3S
Molecular Weight453.27 g/mol
Exact Mass452.01
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(=O)(CF)NCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C13H15BrF2N6O3S/c14-9-6-8(3-4-10(9)16)19-13(20-23)12-11(21-25-22-12)2-1-5-18-26(17,24)7-15/h3-4,6,23H,1-2,5,7H2,(H,19,20)(H2,17,18,24)
InChIKeyANYMPDNEKOTOFN-UHFFFAOYSA-N
XLogP2.44
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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Related Compounds

N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 159803032
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157141746
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-(3-methylsulfanylpropyl)-1,2,5-oxadiazole-3-carboximidamide
CID 159454956
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-[2-(3-hydroxy-1-sulfamoylazetidin-3-yl)ethyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157180310
N-[4-[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]butyl]-2-hydroxybenzamide
CID 136602657
N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-N'-[3-(trifluoromethyl)phenyl]-1,2,5-oxadiazole-3-carboximidamide
CID 158696521
N'-(3-bromo-4-fluorophenyl)-4-[3-[2-[[N-cyclopropylsulfonyl-N'-(2-hydroxy-2-methylpropyl)carbamimidoyl]amino]ethylamino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 142514598
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 157175507) is N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(=O)(CF)NCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is ANYMPDNEKOTOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2N6O3S/c14-9-6-8(3-4-10(9)16)19-13(20-23)12-11(21-25-22-12)2-1-5-18-26(17,24)7-15/h3-4,6,23H,1-2,5,7H2,(H,19,20)(H2,17,18,24).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 453.27 g/mol, XLogP of 2.44, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 157175507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).