4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

C17H22BrFN2O5S — CID 22052596

IUPAC4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C17H22BrFN2O5S/c18-14-3-1-13(2-4-14)16(19)5-9-21(10-6-16)27(24,25)17(15(22)20-23)7-11-26-12-8-17/h1-4,23H,5-12H2,(H,20,22)
InChIKeyZCYHEKKORKKBTK-UHFFFAOYSA-N
MW465.34 g/mol
LogP2.09
Rot. Bonds4

About 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 22052596) has the molecular formula C17H22BrFN2O5S and a molecular weight of 465.34 g/mol. Its IUPAC name is 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID22052596
Molecular FormulaC17H22BrFN2O5S
Molecular Weight465.34 g/mol
Exact Mass464.04
IUPAC Name4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1
InChIInChI=1S/C17H22BrFN2O5S/c18-14-3-1-13(2-4-14)16(19)5-9-21(10-6-16)27(24,25)17(15(22)20-23)7-11-26-12-8-17/h1-4,23H,5-12H2,(H,20,22)
InChIKeyZCYHEKKORKKBTK-UHFFFAOYSA-N
XLogP2.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.34
LogP ≤ 52.09
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-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 22052596) is 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)N2CCC(F)(c3ccc(Br)cc3)CC2)CCOCC1.
What is the InChIKey of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is ZCYHEKKORKKBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFN2O5S/c18-14-3-1-13(2-4-14)16(19)5-9-21(10-6-16)27(24,25)17(15(22)20-23)7-11-26-12-8-17/h1-4,23H,5-12H2,(H,20,22).
What are the key properties of 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 465.34 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-bromophenyl)-4-fluoropiperidin-1-yl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 22052596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).