4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid

C16H20FNO4S — CID 154741511

IUPAC4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCC(=Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H20FNO4S/c17-15-4-1-3-14(12-15)11-13-6-8-18(9-7-13)23(21,22)10-2-5-16(19)20/h1,3-4,11-12H,2,5-10H2,(H,19,20)
InChIKeyUGINAOAAIKDFEQ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.50
Rot. Bonds6

About 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid

4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid (PubChem CID 154741511) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid
PubChem CID154741511
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid
SMILESO=C(O)CCCS(=O)(=O)N1CCC(=Cc2cccc(F)c2)CC1
InChIInChI=1S/C16H20FNO4S/c17-15-4-1-3-14(12-15)11-13-6-8-18(9-7-13)23(21,22)10-2-5-16(19)20/h1,3-4,11-12H,2,5-10H2,(H,19,20)
InChIKeyUGINAOAAIKDFEQ-UHFFFAOYSA-N
XLogP2.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid (CID 154741511) is 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid is O=C(O)CCCS(=O)(=O)N1CCC(=Cc2cccc(F)c2)CC1.
What is the InChIKey of 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid?
The InChIKey is UGINAOAAIKDFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4S/c17-15-4-1-3-14(12-15)11-13-6-8-18(9-7-13)23(21,22)10-2-5-16(19)20/h1,3-4,11-12H,2,5-10H2,(H,19,20).
What are the key properties of 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid?
4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid has a molecular weight of 341.40 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-fluorophenyl)methylidene]piperidin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 154741511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).