4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C22H21F6NO5S — CID 10414493

IUPAC4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3F)cc2)CCOCC1
InChIInChI=1S/C22H21F6NO5S/c23-18-13-14(7-8-21(24,25)22(26,27)28)1-6-17(18)15-2-4-16(5-3-15)35(32,33)20(19(30)29-31)9-11-34-12-10-20/h1-6,13,31H,7-12H2,(H,29,30)
InChIKeyQUQYAUVGUDJEHQ-UHFFFAOYSA-N
MW525.47 g/mol
LogP4.45
Rot. Bonds7

About 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 10414493) has the molecular formula C22H21F6NO5S and a molecular weight of 525.47 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID10414493
Molecular FormulaC22H21F6NO5S
Molecular Weight525.47 g/mol
Exact Mass525.10
IUPAC Name4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3F)cc2)CCOCC1
InChIInChI=1S/C22H21F6NO5S/c23-18-13-14(7-8-21(24,25)22(26,27)28)1-6-17(18)15-2-4-16(5-3-15)35(32,33)20(19(30)29-31)9-11-34-12-10-20/h1-6,13,31H,7-12H2,(H,29,30)
InChIKeyQUQYAUVGUDJEHQ-UHFFFAOYSA-N
XLogP4.45
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.47
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 10414493) is 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3F)cc2)CCOCC1.
What is the InChIKey of 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is QUQYAUVGUDJEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F6NO5S/c23-18-13-14(7-8-21(24,25)22(26,27)28)1-6-17(18)15-2-4-16(5-3-15)35(32,33)20(19(30)29-31)9-11-34-12-10-20/h1-6,13,31H,7-12H2,(H,29,30).
What are the key properties of 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 525.47 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-fluoro-4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 10414493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).