3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide

C14H12Cl2FN5O5S — CID 58941783

IUPAC3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide
SMILESO=c1onc(-c2nonc2CNS(=O)(=O)CCCCl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12Cl2FN5O5S/c15-4-1-5-28(24,25)18-7-11-12(20-27-19-11)13-21-26-14(23)22(13)8-2-3-10(17)9(16)6-8/h2-3,6,18H,1,4-5,7H2
InChIKeyRFVKYFXUUVTJBK-UHFFFAOYSA-N
MW452.25 g/mol
LogP1.72
Rot. Bonds8

About 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide

3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide (PubChem CID 58941783) has the molecular formula C14H12Cl2FN5O5S and a molecular weight of 452.25 g/mol. Its IUPAC name is 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide
PubChem CID58941783
Molecular FormulaC14H12Cl2FN5O5S
Molecular Weight452.25 g/mol
Exact Mass450.99
IUPAC Name3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide
SMILESO=c1onc(-c2nonc2CNS(=O)(=O)CCCCl)n1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C14H12Cl2FN5O5S/c15-4-1-5-28(24,25)18-7-11-12(20-27-19-11)13-21-26-14(23)22(13)8-2-3-10(17)9(16)6-8/h2-3,6,18H,1,4-5,7H2
InChIKeyRFVKYFXUUVTJBK-UHFFFAOYSA-N
XLogP1.72
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.25
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide (CID 58941783) is 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide is O=c1onc(-c2nonc2CNS(=O)(=O)CCCCl)n1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is RFVKYFXUUVTJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2FN5O5S/c15-4-1-5-28(24,25)18-7-11-12(20-27-19-11)13-21-26-14(23)22(13)8-2-3-10(17)9(16)6-8/h2-3,6,18H,1,4-5,7H2.
What are the key properties of 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide?
3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 452.25 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[4-(3-chloro-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 58941783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).