N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

C22H24F3NO5S — CID 10004965

IUPACN-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H24F3NO5S/c23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)32(29,30)21(20(27)26-28)12-14-31-15-13-21/h3-10,28H,1-2,11-15H2,(H,26,27)
InChIKeySJHFVGORQZDOFQ-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.07
Rot. Bonds7

About N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 10004965) has the molecular formula C22H24F3NO5S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID10004965
Molecular FormulaC22H24F3NO5S
Molecular Weight471.50 g/mol
Exact Mass471.13
IUPAC NameN-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C22H24F3NO5S/c23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)32(29,30)21(20(27)26-28)12-14-31-15-13-21/h3-10,28H,1-2,11-15H2,(H,26,27)
InChIKeySJHFVGORQZDOFQ-UHFFFAOYSA-N
XLogP4.07
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.07
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'}

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Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide (CID 10004965) is N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is SJHFVGORQZDOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3NO5S/c23-22(24,25)11-1-2-16-3-5-17(6-4-16)18-7-9-19(10-8-18)32(29,30)21(20(27)26-28)12-14-31-15-13-21/h3-10,28H,1-2,11-15H2,(H,26,27).
What are the key properties of N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 471.50 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-(4,4,4-trifluorobutyl)phenyl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 10004965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).