N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide

C23H26F3N3O5S — CID 46871738

IUPACN-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIInChI=1S/C23H26F3N3O5S/c24-23(25,26)17-1-3-18(4-2-17)28-11-13-29(14-12-28)19-5-7-20(8-6-19)35(32,33)22(21(30)27-31)9-15-34-16-10-22/h1-8,31H,9-16H2,(H,27,30)
InChIKeyUFKFLDDRYBWLPH-UHFFFAOYSA-N
MW513.54 g/mol
LogP2.86
Rot. Bonds5

About N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide

N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide (PubChem CID 46871738) has the molecular formula C23H26F3N3O5S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
PubChem CID46871738
Molecular FormulaC23H26F3N3O5S
Molecular Weight513.54 g/mol
Exact Mass513.15
IUPAC NameN-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1
InChIInChI=1S/C23H26F3N3O5S/c24-23(25,26)17-1-3-18(4-2-17)28-11-13-29(14-12-28)19-5-7-20(8-6-19)35(32,33)22(21(30)27-31)9-15-34-16-10-22/h1-8,31H,9-16H2,(H,27,30)
InChIKeyUFKFLDDRYBWLPH-UHFFFAOYSA-N
XLogP2.86
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.54
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The IUPAC name of N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide (CID 46871738) is N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide.
What is the SMILES notation for N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The canonical SMILES for N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(N3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2)CCOCC1.
What is the InChIKey of N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
The InChIKey is UFKFLDDRYBWLPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O5S/c24-23(25,26)17-1-3-18(4-2-17)28-11-13-29(14-12-28)19-5-7-20(8-6-19)35(32,33)22(21(30)27-31)9-15-34-16-10-22/h1-8,31H,9-16H2,(H,27,30).
What are the key properties of N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide?
N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide has a molecular weight of 513.54 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]sulfonyloxane-4-carboxamide is sourced from PubChem (CID 46871738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).