4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid

C25H30FN3O6S — CID 18690094

IUPAC4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid
SMILESO=C(CCN(C1(C(=O)O)CCOCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)N1CCNCC1
InChIInChI=1S/C25H30FN3O6S/c26-21-5-1-19(2-6-21)20-3-7-22(8-4-20)36(33,34)29(25(24(31)32)10-17-35-18-11-25)14-9-23(30)28-15-12-27-13-16-28/h1-8,27H,9-18H2,(H,31,32)
InChIKeyZTKOJEGVOFXUSI-UHFFFAOYSA-N
MW519.60 g/mol
LogP1.94
Rot. Bonds8

About 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid

4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid (PubChem CID 18690094) has the molecular formula C25H30FN3O6S and a molecular weight of 519.60 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid
PubChem CID18690094
Molecular FormulaC25H30FN3O6S
Molecular Weight519.60 g/mol
Exact Mass519.18
IUPAC Name4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid
SMILESO=C(CCN(C1(C(=O)O)CCOCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)N1CCNCC1
InChIInChI=1S/C25H30FN3O6S/c26-21-5-1-19(2-6-21)20-3-7-22(8-4-20)36(33,34)29(25(24(31)32)10-17-35-18-11-25)14-9-23(30)28-15-12-27-13-16-28/h1-8,27H,9-18H2,(H,31,32)
InChIKeyZTKOJEGVOFXUSI-UHFFFAOYSA-N
XLogP1.94
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.60
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid (CID 18690094) is 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid is O=C(CCN(C1(C(=O)O)CCOCC1)S(=O)(=O)c1ccc(-c2ccc(F)cc2)cc1)N1CCNCC1.
What is the InChIKey of 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid?
The InChIKey is ZTKOJEGVOFXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN3O6S/c26-21-5-1-19(2-6-21)20-3-7-22(8-4-20)36(33,34)29(25(24(31)32)10-17-35-18-11-25)14-9-23(30)28-15-12-27-13-16-28/h1-8,27H,9-18H2,(H,31,32).
What are the key properties of 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid?
4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid has a molecular weight of 519.60 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)phenyl]sulfonyl-(3-oxo-3-piperazin-1-ylpropyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 18690094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).