2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

C21H24FNO5S — CID 9323178

IUPAC2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CC(=O)OCCOC3=CC=C(C=C3)F
InChIInChI=1S/C21H24FNO5S/c22-18-6-8-19(9-7-18)27-14-15-28-21(24)16-17-4-10-20(11-5-17)29(25,26)23-12-2-1-3-13-23/h4-11H,1-3,12-16H2
InChIKeyHTMVFCYFMVJDMM-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.50
Rot. Bonds9

About 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (PubChem CID 9323178) has the molecular formula C21H24FNO5S and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
PubChem CID9323178
Molecular FormulaC21H24FNO5S
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CC(=O)OCCOC3=CC=C(C=C3)F
InChIInChI=1S/C21H24FNO5S/c22-18-6-8-19(9-7-18)27-14-15-28-21(24)16-17-4-10-20(11-5-17)29(25,26)23-12-2-1-3-13-23/h4-11H,1-3,12-16H2
InChIKeyHTMVFCYFMVJDMM-UHFFFAOYSA-N
XLogP3.50
TPSA81.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity601

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (CID 9323178) is 2-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is C1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)CC(=O)OCCOC3=CC=C(C=C3)F.
What is the InChIKey of 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The InChIKey is HTMVFCYFMVJDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c22-18-6-8-19(9-7-18)27-14-15-28-21(24)16-17-4-10-20(11-5-17)29(25,26)23-12-2-1-3-13-23/h4-11H,1-3,12-16H2.
What are the key properties of 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate has a molecular weight of 421.50 g/mol, XLogP of 3.50, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-Fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 9323178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).