N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide

C14H16F4N6O3S — CID 66615459

IUPACN'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCCNc1nonc1/C(N)=N/c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4N6O3S/c1-28(25,26)21-6-2-5-20-13-11(23-27-24-13)12(19)22-8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7,21H,2,5-6H2,1H3,(H2,19,22)(H,20,24)
InChIKeyQEHLQTGELRHNOV-UHFFFAOYSA-N
MW424.38 g/mol
LogP1.62
Rot. Bonds8

About N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide

N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 66615459) has the molecular formula C14H16F4N6O3S and a molecular weight of 424.38 g/mol. Its IUPAC name is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID66615459
Molecular FormulaC14H16F4N6O3S
Molecular Weight424.38 g/mol
Exact Mass424.09
IUPAC NameN'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide
SMILESCS(=O)(=O)NCCCNc1nonc1/C(N)=N/c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C14H16F4N6O3S/c1-28(25,26)21-6-2-5-20-13-11(23-27-24-13)12(19)22-8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7,21H,2,5-6H2,1H3,(H2,19,22)(H,20,24)
InChIKeyQEHLQTGELRHNOV-UHFFFAOYSA-N
XLogP1.62
TPSA135.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.38
LogP ≤ 51.62
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'-(3-bromo-4-fluorophenyl)-4-[2-(methanesulfonamido)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 66615469
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-(2-methoxyethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 66615456
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 135895382
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(methylsulfonimidoyl)ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137199865
N-[3-[[4-[C-butan-2-yl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-1,2,5-oxadiazol-3-yl]amino]propyl]methanesulfonamide
CID 90910716
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[3-[(methylsulfonimidoyl)amino]propyl]-1,2,5-oxadiazole-3-carboximidamide
CID 157141746
N-[3-[[4-[N'-[4-fluoro-3-(trifluoromethyl)phenyl]carbamimidoyl]-1,2,5-oxadiazol-3-yl]sulfanyl]propyl]-2-sulfamoylacetamide
CID 139520949
N'-(3-bromo-4-fluorophenyl)-4-[2-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]ethylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 137419586
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[(2,2,4,4-tetradeuterio-3-hydroxy-1-sulfamoylazetidin-3-yl)methylamino]-1,2,5-oxadiazole-3-carboximidamide
CID 159775426
[amino(dihydroxy)-λ4-sulfanyl]methane;N'-(3-bromo-4-fluorophenyl)-N-hydroxy-4-(2-methylsulfanylethylamino)-1,2,5-oxadiazole-3-carboximidamide
CID 145385759
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-[(cyclopropylsulfonimidoyl)amino]propylamino]-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
CID 154975733

Frequently Asked Questions

What is the IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide (CID 66615459) is N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide is CS(=O)(=O)NCCCNc1nonc1/C(N)=N/c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is QEHLQTGELRHNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F4N6O3S/c1-28(25,26)21-6-2-5-20-13-11(23-27-24-13)12(19)22-8-3-4-10(15)9(7-8)14(16,17)18/h3-4,7,21H,2,5-6H2,1H3,(H2,19,22)(H,20,24).
What are the key properties of N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide?
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 424.38 g/mol, XLogP of 1.62, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-fluoro-3-(trifluoromethyl)phenyl]-4-[3-(methanesulfonamido)propylamino]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 66615459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).