N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

C14H17FN6O5S — CID 138737774

About N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide

N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 138737774) has the molecular formula C14H17FN6O5S and a molecular weight of 400.39 g/mol. Its IUPAC name is N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

• Compound Name: N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
• PubChem CID: 138737774
• Molecular Formula: C14H17FN6O5S
• Molecular Weight: 400.39 g/mol
• Exact Mass: 400.10
• IUPAC Name: N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide
• SMILES: NS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(C2CC2)c1)NO
• InChI: InChI=1S/C14H17FN6O5S/c15-11-4-3-9(7-10(11)8-1-2-8)18-13(19-22)12-14(21-26-20-12)25-6-5-17-27(16,23)24/h3-4,7-8,17,22H,1-2,5-6H2,(H,18,19)(H2,16,23,24)
• InChIKey: VYKBIRBQDRQAIO-UHFFFAOYSA-N
• XLogP: 0.32
• TPSA: 164.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.39
LogP ≤ 5	0.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?

The IUPAC name of N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide (CID 138737774) is N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide.

What is the SMILES notation for N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?

The canonical SMILES for N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is NS(=O)(=O)NCCOc1nonc1/C(=N/c1ccc(F)c(C2CC2)c1)NO.

What is the InChIKey of N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?

The InChIKey is VYKBIRBQDRQAIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN6O5S/c15-11-4-3-9(7-10(11)8-1-2-8)18-13(19-22)12-14(21-26-20-12)25-6-5-17-27(16,23)24/h3-4,7-8,17,22H,1-2,5-6H2,(H,18,19)(H2,16,23,24).

What are the key properties of N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide?

N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 400.39 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-cyclopropyl-4-fluorophenyl)-N-hydroxy-4-[2-(sulfamoylamino)ethoxy]-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 138737774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).