4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

C14H12BrFN6O5S2 — CID 175203752

IUPAC4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESNS(=O)(=O)NC1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H12BrFN6O5S2/c15-9-5-7(1-2-10(9)16)22-12(19-26-14(22)23)11-13(20-27-18-11)28-8-3-6(4-8)21-29(17,24)25/h1-2,5-6,8,21H,3-4H2,(H2,17,24,25)
InChIKeyDNCCVPUSVAGFKD-UHFFFAOYSA-N
MW507.32 g/mol
LogP1.19
Rot. Bonds6

About 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole

4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (PubChem CID 175203752) has the molecular formula C14H12BrFN6O5S2 and a molecular weight of 507.32 g/mol. Its IUPAC name is 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
PubChem CID175203752
Molecular FormulaC14H12BrFN6O5S2
Molecular Weight507.32 g/mol
Exact Mass505.95
IUPAC Name4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole
SMILESNS(=O)(=O)NC1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H12BrFN6O5S2/c15-9-5-7(1-2-10(9)16)22-12(19-26-14(22)23)11-13(20-27-18-11)28-8-3-6(4-8)21-29(17,24)25/h1-2,5-6,8,21H,3-4H2,(H2,17,24,25)
InChIKeyDNCCVPUSVAGFKD-UHFFFAOYSA-N
XLogP1.19
TPSA159.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.32
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole (CID 175203752) is 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is NS(=O)(=O)NC1CC(Sc2nonc2-c2noc(=O)n2-c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is DNCCVPUSVAGFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN6O5S2/c15-9-5-7(1-2-10(9)16)22-12(19-26-14(22)23)11-13(20-27-18-11)28-8-3-6(4-8)21-29(17,24)25/h1-2,5-6,8,21H,3-4H2,(H2,17,24,25).
What are the key properties of 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole?
4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 507.32 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-4-fluorophenyl)-5-oxo-3-[4-[3-(sulfamoylamino)cyclobutyl]sulfanyl-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 175203752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).