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

C12H14BrFN6O3S — CID 66615469

IUPACN'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCNc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFN6O3S/c1-24(21,22)17-5-4-16-12-10(19-23-20-12)11(15)18-7-2-3-9(14)8(13)6-7/h2-3,6,17H,4-5H2,1H3,(H2,15,18)(H,16,20)
InChIKeyNPGCAZIOFKIXOE-UHFFFAOYSA-N
MW421.25 g/mol
LogP0.97
Rot. Bonds7

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

N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 66615469) has the molecular formula C12H14BrFN6O3S and a molecular weight of 421.25 g/mol. Its IUPAC name is N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID66615469
Molecular FormulaC12H14BrFN6O3S
Molecular Weight421.25 g/mol
Exact Mass420.00
IUPAC NameN'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCNc1nonc1/C(N)=N/c1ccc(F)c(Br)c1
InChIInChI=1S/C12H14BrFN6O3S/c1-24(21,22)17-5-4-16-12-10(19-23-20-12)11(15)18-7-2-3-9(14)8(13)6-7/h2-3,6,17H,4-5H2,1H3,(H2,15,18)(H,16,20)
InChIKeyNPGCAZIOFKIXOE-UHFFFAOYSA-N
XLogP0.97
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.25
LogP ≤ 50.97
H-Bond Donors ≤ 53
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'}

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Related Compounds

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615459
N'-(3-bromo-4-fluorophenyl)-4-[2-[(S-ethyl-N-methylsulfonimidoyl)amino]ethylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137306209
CID 145385734
CID 145385734
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
N'-(3-bromo-4-fluorophenyl)-4-[(2-methylsulfonyl-2-azaspiro[3.3]heptan-6-yl)amino]-1,2,5-oxadiazole-3-carboximidamide
CID 146652669
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-[2-[[S-methyl-N-(4-methylphenyl)sulfonylsulfonimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137245055
N'-(3-bromo-4-fluorophenyl)-4-[[3-[2-(sulfamoylamino)ethyl]cyclohexyl]methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 156675046
N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide;urea
CID 145364839
2-[[4-[N'-(3-bromo-4-fluorophenyl)-N-hydroxycarbamimidoyl]-1,2,5-oxadiazol-3-yl]amino]ethyl-methylphosphinic acid
CID 137298183
N'-(3-bromo-4-fluorophenyl)-4-[(3-cyanophenyl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 89304848
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
4-[2-[[amino-(sulfamoylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 137419404

Frequently Asked Questions

What is the IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 66615469) is N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCNc1nonc1/C(N)=N/c1ccc(F)c(Br)c1.
What is the InChIKey of N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is NPGCAZIOFKIXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN6O3S/c1-24(21,22)17-5-4-16-12-10(19-23-20-12)11(15)18-7-2-3-9(14)8(13)6-7/h2-3,6,17H,4-5H2,1H3,(H2,15,18)(H,16,20).
What are the key properties of N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 421.25 g/mol, XLogP of 0.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 66615469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).