4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

C15H20BrFN8O4S — CID 137419399

IUPAC4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)S(=O)(=O)N/C(N)=N/CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H20BrFN8O4S/c1-8(2)30(27,28)25-15(18)20-6-5-19-13-12(23-29-24-13)14(22-26)21-9-3-4-11(17)10(16)7-9/h3-4,7-8,26H,5-6H2,1-2H3,(H,19,24)(H,21,22)(H3,18,20,25)
InChIKeyGZWGCYYVUBMJSV-UHFFFAOYSA-N
MW507.35 g/mol
LogP1.08
Rot. Bonds8

About 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide

4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (PubChem CID 137419399) has the molecular formula C15H20BrFN8O4S and a molecular weight of 507.35 g/mol. Its IUPAC name is 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.

Molecular Properties

Compound Name4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
PubChem CID137419399
Molecular FormulaC15H20BrFN8O4S
Molecular Weight507.35 g/mol
Exact Mass506.05
IUPAC Name4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide
SMILESCC(C)S(=O)(=O)N/C(N)=N/CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO
InChIInChI=1S/C15H20BrFN8O4S/c1-8(2)30(27,28)25-15(18)20-6-5-19-13-12(23-29-24-13)14(22-26)21-9-3-4-11(17)10(16)7-9/h3-4,7-8,26H,5-6H2,1-2H3,(H,19,24)(H,21,22)(H3,18,20,25)
InChIKeyGZWGCYYVUBMJSV-UHFFFAOYSA-N
XLogP1.08
TPSA180.12 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.35
LogP ≤ 51.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The IUPAC name of 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide (CID 137419399) is 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide.
What is the SMILES notation for 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The canonical SMILES for 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is CC(C)S(=O)(=O)N/C(N)=N/CCNc1nonc1/C(=N/c1ccc(F)c(Br)c1)NO.
What is the InChIKey of 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
The InChIKey is GZWGCYYVUBMJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN8O4S/c1-8(2)30(27,28)25-15(18)20-6-5-19-13-12(23-29-24-13)14(22-26)21-9-3-4-11(17)10(16)7-9/h3-4,7-8,26H,5-6H2,1-2H3,(H,19,24)(H,21,22)(H3,18,20,25).
What are the key properties of 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide?
4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide has a molecular weight of 507.35 g/mol, XLogP of 1.08, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[amino-(propan-2-ylsulfonylamino)methylidene]amino]ethylamino]-N'-(3-bromo-4-fluorophenyl)-N-hydroxy-1,2,5-oxadiazole-3-carboximidamide is sourced from PubChem (CID 137419399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).