2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C21H20FN5O4S — CID 58845091

IUPAC2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)nc1
InChIInChI=1S/C21H20FN5O4S/c22-18-5-1-15(2-6-18)16-3-7-19(8-4-16)32(30,31)27-11-9-26(10-12-27)21-23-13-17(14-24-21)20(28)25-29/h1-8,13-14,29H,9-12H2,(H,25,28)
InChIKeySKPOWYOCWSZDET-UHFFFAOYSA-N
MW457.49 g/mol
LogP1.91
Rot. Bonds5

About 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 58845091) has the molecular formula C21H20FN5O4S and a molecular weight of 457.49 g/mol. Its IUPAC name is 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID58845091
Molecular FormulaC21H20FN5O4S
Molecular Weight457.49 g/mol
Exact Mass457.12
IUPAC Name2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESO=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)nc1
InChIInChI=1S/C21H20FN5O4S/c22-18-5-1-15(2-6-18)16-3-7-19(8-4-16)32(30,31)27-11-9-26(10-12-27)21-23-13-17(14-24-21)20(28)25-29/h1-8,13-14,29H,9-12H2,(H,25,28)
InChIKeySKPOWYOCWSZDET-UHFFFAOYSA-N
XLogP1.91
TPSA115.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.49
LogP ≤ 51.91
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 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 58845091) is 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is O=C(NO)c1cnc(N2CCN(S(=O)(=O)c3ccc(-c4ccc(F)cc4)cc3)CC2)nc1.
What is the InChIKey of 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is SKPOWYOCWSZDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4S/c22-18-5-1-15(2-6-18)16-3-7-19(8-4-16)32(30,31)27-11-9-26(10-12-27)21-23-13-17(14-24-21)20(28)25-29/h1-8,13-14,29H,9-12H2,(H,25,28).
What are the key properties of 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 457.49 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-fluorophenyl)phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 58845091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).