N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

C12H14F2N6O4S — CID 139521126

IUPACN'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1cccc(C(F)F)c1)c1nonc1OCCNS(N)(=O)=O
InChIInChI=1S/C12H14F2N6O4S/c13-10(14)7-2-1-3-8(6-7)18-11(15)9-12(20-24-19-9)23-5-4-17-25(16,21)22/h1-3,6,10,17H,4-5H2,(H2,15,18)(H2,16,21,22)
InChIKeyHDJSYGBZVQAWMR-UHFFFAOYSA-N
MW376.35 g/mol
LogP0.22
Rot. Bonds8

About N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 139521126) has the molecular formula C12H14F2N6O4S and a molecular weight of 376.35 g/mol. Its IUPAC name is N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound NameN'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
PubChem CID139521126
Molecular FormulaC12H14F2N6O4S
Molecular Weight376.35 g/mol
Exact Mass376.08
IUPAC NameN'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
SMILESN/C(=N\c1cccc(C(F)F)c1)c1nonc1OCCNS(N)(=O)=O
InChIInChI=1S/C12H14F2N6O4S/c13-10(14)7-2-1-3-8(6-7)18-11(15)9-12(20-24-19-9)23-5-4-17-25(16,21)22/h1-3,6,10,17H,4-5H2,(H2,15,18)(H2,16,21,22)
InChIKeyHDJSYGBZVQAWMR-UHFFFAOYSA-N
XLogP0.22
TPSA158.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 50.22
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

US10538497, Example 212
CID 137223162
US11034661, Example 1
CID 137287874
US11034661, Example 64
CID 146457431
US11034661, Example 24
CID 146457490
US11034661, Example 67
CID 146457912
(z)-N-(3-(difluoromethyl)-4-fluorophenyl)-N'-hydroxy-4-(2-(sulfamoylamino)ethoxy)-1,2,5-oxadiazole-3-carboximidamide
CID 138738325
N'-(4-fluoro-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 137287878
N'-[4-fluoro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 138737755
N'-(3-cyano-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 138737767
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 138737768
N'-(3,4-difluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 138737770
N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
CID 138737774

Frequently Asked Questions

What is the IUPAC name of N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 139521126) is N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is N/C(=N\c1cccc(C(F)F)c1)c1nonc1OCCNS(N)(=O)=O.
What is the InChIKey of N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is HDJSYGBZVQAWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N6O4S/c13-10(14)7-2-1-3-8(6-7)18-11(15)9-12(20-24-19-9)23-5-4-17-25(16,21)22/h1-3,6,10,17H,4-5H2,(H2,15,18)(H2,16,21,22).
What are the key properties of N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?
N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 376.35 g/mol, XLogP of 0.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(difluoromethyl)phenyl]-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 139521126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).