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

C14H18BrFN6O3S — CID 159803032

IUPACN'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(=O)(CC)NCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H18BrFN6O3S/c1-2-26(17,24)18-7-3-4-12-13(22-25-21-12)14(20-23)19-9-5-6-11(16)10(15)8-9/h5-6,8,23H,2-4,7H2,1H3,(H,19,20)(H2,17,18,24)
InChIKeyNKAQERGRHVDFMV-UHFFFAOYSA-N
MW449.31 g/mol
LogP2.53
Rot. Bonds8

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

N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 159803032) has the molecular formula C14H18BrFN6O3S and a molecular weight of 449.31 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID159803032
Molecular FormulaC14H18BrFN6O3S
Molecular Weight449.31 g/mol
Exact Mass448.03
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILES[H]N=S(=O)(CC)NCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C14H18BrFN6O3S/c1-2-26(17,24)18-7-3-4-12-13(22-25-21-12)14(20-23)19-9-5-6-11(16)10(15)8-9/h5-6,8,23H,2-4,7H2,1H3,(H,19,20)(H2,17,18,24)
InChIKeyNKAQERGRHVDFMV-UHFFFAOYSA-N
XLogP2.53
TPSA136.49 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.31
LogP ≤ 52.53
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-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 157175507
N'-(3-chloro-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 158091560
N'-(4-fluoro-3-methylphenyl)-4-[3-[(fluoromethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 165057506
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-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
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

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 159803032) is N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is [H]N=S(=O)(CC)NCCCc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NKAQERGRHVDFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN6O3S/c1-2-26(17,24)18-7-3-4-12-13(22-25-21-12)14(20-23)19-9-5-6-11(16)10(15)8-9/h5-6,8,23H,2-4,7H2,1H3,(H,19,20)(H2,17,18,24).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[3-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 449.31 g/mol, XLogP of 2.53, 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-[(ethylsulfonimidoyl)amino]propyl]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 159803032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).