4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C25H29F2N4O7S+ — CID 20620425

IUPAC4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(C)[n+]1c(F)cc(-c2noc(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1F
InChIInChI=1S/C25H28F2N4O7S/c1-16(2)31-20(26)14-17(15-21(31)27)23-28-22(38-30-23)4-3-11-37-18-5-7-19(8-6-18)39(34,35)25(24(32)29-33)9-12-36-13-10-25/h5-8,14-16H,3-4,9-13H2,1-2H3,(H-,29,32,33)/p+1
InChIKeyXQUVRNFJVWYKNT-UHFFFAOYSA-O
MW567.59 g/mol
LogP2.72
Rot. Bonds10

About 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 20620425) has the molecular formula C25H29F2N4O7S+ and a molecular weight of 567.59 g/mol. Its IUPAC name is 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID20620425
Molecular FormulaC25H29F2N4O7S+
Molecular Weight567.59 g/mol
Exact Mass567.17
IUPAC Name4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(C)[n+]1c(F)cc(-c2noc(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1F
InChIInChI=1S/C25H28F2N4O7S/c1-16(2)31-20(26)14-17(15-21(31)27)23-28-22(38-30-23)4-3-11-37-18-5-7-19(8-6-18)39(34,35)25(24(32)29-33)9-12-36-13-10-25/h5-8,14-16H,3-4,9-13H2,1-2H3,(H-,29,32,33)/p+1
InChIKeyXQUVRNFJVWYKNT-UHFFFAOYSA-O
XLogP2.72
TPSA144.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.59
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4-[4-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620465
N-hydroxy-4-[4-[3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620454
N-hydroxy-4-[4-[3-(4-methoxyphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620571
4-[4-[3-(4-fluoro-3-phenylphenyl)propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620563
N-hydroxy-4-[4-[3-(methylsulfamoyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620677
N-hydroxy-4-[4-[3-(6-propyl-3-pyridinyl)propoxy]phenyl]sulfonyloxane-4-carboxamide;hydrochloride
CID 162309468
4-[4-[3-[3-(3,5-dimethylphenyl)phenyl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
CID 20620448
N-hydroxy-4-[4-[4-(4-methoxyphenyl)-4-oxobutoxy]phenyl]sulfonyloxane-4-carboxamide
CID 10184126
N-hydroxy-4-[4-[4-(4-methoxyphenyl)butyl]phenyl]sulfonyloxane-4-carboxamide
CID 20620689
N-hydroxy-4-[4-[3-[5-[4-(trifluoromethoxy)phenyl]-1,3,4-oxadiazol-2-yl]propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620619
N-hydroxy-1-(2-methoxyethyl)-4-[4-[3-[3-[2-methyl-4-(3-methylbutyl)phenyl]-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonylpiperidine-4-carboxamide;hydrochloride
CID 169424251
N-hydroxy-4-[4-[3-(3-pyridin-2-ylphenyl)propoxy]phenyl]sulfonyloxane-4-carboxamide
CID 20620438

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 20620425) is 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CC(C)[n+]1c(F)cc(-c2noc(CCCOc3ccc(S(=O)(=O)C4(C(=O)NO)CCOCC4)cc3)n2)cc1F.
What is the InChIKey of 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is XQUVRNFJVWYKNT-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H28F2N4O7S/c1-16(2)31-20(26)14-17(15-21(31)27)23-28-22(38-30-23)4-3-11-37-18-5-7-19(8-6-18)39(34,35)25(24(32)29-33)9-12-36-13-10-25/h5-8,14-16H,3-4,9-13H2,1-2H3,(H-,29,32,33)/p+1.
What are the key properties of 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 567.59 g/mol, XLogP of 2.72, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-[3-(2,6-difluoro-1-propan-2-ylpyridin-1-ium-4-yl)-1,2,4-oxadiazol-5-yl]propoxy]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 20620425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).