1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol

C17H20BrFN4O5S — CID 172959755

IUPAC1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol
SMILESO=S(=O)(CC(O)CCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CCC1
InChIInChI=1S/C17H20BrFN4O5S/c18-13-8-11(2-4-14(13)19)9-16(20-25)17-15(21-28-22-17)5-3-12(24)10-29(26,27)23-6-1-7-23/h2,4,8,12,24-25H,1,3,5-7,9-10H2/b20-16+
InChIKeyUEJSSVZFOCDUCO-CAPFRKAQSA-N
MW491.34 g/mol
LogP1.72
Rot. Bonds9

About 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol

1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol (PubChem CID 172959755) has the molecular formula C17H20BrFN4O5S and a molecular weight of 491.34 g/mol. Its IUPAC name is 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol.

Molecular Properties

Compound Name1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol
PubChem CID172959755
Molecular FormulaC17H20BrFN4O5S
Molecular Weight491.34 g/mol
Exact Mass490.03
IUPAC Name1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol
SMILESO=S(=O)(CC(O)CCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CCC1
InChIInChI=1S/C17H20BrFN4O5S/c18-13-8-11(2-4-14(13)19)9-16(20-25)17-15(21-28-22-17)5-3-12(24)10-29(26,27)23-6-1-7-23/h2,4,8,12,24-25H,1,3,5-7,9-10H2/b20-16+
InChIKeyUEJSSVZFOCDUCO-CAPFRKAQSA-N
XLogP1.72
TPSA129.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol?
The IUPAC name of 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol (CID 172959755) is 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol.
What is the SMILES notation for 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol?
The canonical SMILES for 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol is O=S(=O)(CC(O)CCc1nonc1/C(Cc1ccc(F)c(Br)c1)=N/O)N1CCC1.
What is the InChIKey of 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol?
The InChIKey is UEJSSVZFOCDUCO-CAPFRKAQSA-N. The full InChI is InChI=1S/C17H20BrFN4O5S/c18-13-8-11(2-4-14(13)19)9-16(20-25)17-15(21-28-22-17)5-3-12(24)10-29(26,27)23-6-1-7-23/h2,4,8,12,24-25H,1,3,5-7,9-10H2/b20-16+.
What are the key properties of 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol?
1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol has a molecular weight of 491.34 g/mol, XLogP of 1.72, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-ylsulfonyl)-4-[4-[(E)-C-[(3-bromo-4-fluorophenyl)methyl]-N-hydroxycarbonimidoyl]-1,2,5-oxadiazol-3-yl]butan-2-ol is sourced from PubChem (CID 172959755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).