4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C19H17F4NO5S — CID 10026617

IUPAC4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)CCOCC1
InChIInChI=1S/C19H17F4NO5S/c20-16-11-13(19(21,22)23)3-6-15(16)12-1-4-14(5-2-12)30(27,28)18(17(25)24-26)7-9-29-10-8-18/h1-6,11,26H,7-10H2,(H,24,25)
InChIKeySDKPSKZMHBLLCU-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.34
Rot. Bonds4

About 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 10026617) has the molecular formula C19H17F4NO5S and a molecular weight of 447.41 g/mol. Its IUPAC name is 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID10026617
Molecular FormulaC19H17F4NO5S
Molecular Weight447.41 g/mol
Exact Mass447.08
IUPAC Name4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)CCOCC1
InChIInChI=1S/C19H17F4NO5S/c20-16-11-13(19(21,22)23)3-6-15(16)12-1-4-14(5-2-12)30(27,28)18(17(25)24-26)7-9-29-10-8-18/h1-6,11,26H,7-10H2,(H,24,25)
InChIKeySDKPSKZMHBLLCU-UHFFFAOYSA-N
XLogP3.34
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.34
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 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 10026617) is 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3F)cc2)CCOCC1.
What is the InChIKey of 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is SDKPSKZMHBLLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4NO5S/c20-16-11-13(19(21,22)23)3-6-15(16)12-1-4-14(5-2-12)30(27,28)18(17(25)24-26)7-9-29-10-8-18/h1-6,11,26H,7-10H2,(H,24,25).
What are the key properties of 4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 447.41 g/mol, XLogP of 3.34, 4 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-(trifluoromethyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 10026617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).