5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide

C21H24FN3O5S — CID 29134062

IUPAC5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide
SMILESO=C(CCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1O
InChIInChI=1S/C21H24FN3O5S/c22-16-8-10-17(11-9-16)31(29,30)25-14-12-24(13-15-25)21(28)7-3-6-20(27)23-18-4-1-2-5-19(18)26/h1-2,4-5,8-11,26H,3,6-7,12-15H2,(H,23,27)
InChIKeyWSXIJEZLWZGRCU-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.17
Rot. Bonds7

About 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide

5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide (PubChem CID 29134062) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide.

Molecular Properties

Compound Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide
PubChem CID29134062
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC Name5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide
SMILESO=C(CCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1O
InChIInChI=1S/C21H24FN3O5S/c22-16-8-10-17(11-9-16)31(29,30)25-14-12-24(13-15-25)21(28)7-3-6-20(27)23-18-4-1-2-5-19(18)26/h1-2,4-5,8-11,26H,3,6-7,12-15H2,(H,23,27)
InChIKeyWSXIJEZLWZGRCU-UHFFFAOYSA-N
XLogP2.17
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide?
The IUPAC name of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide (CID 29134062) is 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide.
What is the SMILES notation for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide?
The canonical SMILES for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide is O=C(CCCC(=O)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1)Nc1ccccc1O.
What is the InChIKey of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide?
The InChIKey is WSXIJEZLWZGRCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c22-16-8-10-17(11-9-16)31(29,30)25-14-12-24(13-15-25)21(28)7-3-6-20(27)23-18-4-1-2-5-19(18)26/h1-2,4-5,8-11,26H,3,6-7,12-15H2,(H,23,27).
What are the key properties of 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide?
5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide has a molecular weight of 449.50 g/mol, XLogP of 2.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-hydroxyphenyl)-5-oxopentanamide is sourced from PubChem (CID 29134062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).