4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

C13H12ClFN6O5S — CID 59148433

IUPAC4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESNS(=O)(=O)NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H12ClFN6O5S/c14-8-6-7(3-4-9(8)15)21-12(20-25-13(21)22)11-10(18-26-19-11)2-1-5-17-27(16,23)24/h3-4,6,17H,1-2,5H2,(H2,16,23,24)
InChIKeyMMNPURSGWOQORK-UHFFFAOYSA-N
MW418.79 g/mol
LogP0.39
Rot. Bonds7

About 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (PubChem CID 59148433) has the molecular formula C13H12ClFN6O5S and a molecular weight of 418.79 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
PubChem CID59148433
Molecular FormulaC13H12ClFN6O5S
Molecular Weight418.79 g/mol
Exact Mass418.03
IUPAC Name4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESNS(=O)(=O)NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C13H12ClFN6O5S/c14-8-6-7(3-4-9(8)15)21-12(20-25-13(21)22)11-10(18-26-19-11)2-1-5-17-27(16,23)24/h3-4,6,17H,1-2,5H2,(H2,16,23,24)
InChIKeyMMNPURSGWOQORK-UHFFFAOYSA-N
XLogP0.39
TPSA159.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.79
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (CID 59148433) is 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is NS(=O)(=O)NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is MMNPURSGWOQORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN6O5S/c14-8-6-7(3-4-9(8)15)21-12(20-25-13(21)22)11-10(18-26-19-11)2-1-5-17-27(16,23)24/h3-4,6,17H,1-2,5H2,(H2,16,23,24).
What are the key properties of 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 418.79 g/mol, XLogP of 0.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)propyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 59148433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).