2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C21H24FNO5S — CID 7830613

IUPAC2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccccc3F)cc2)CC1
InChIInChI=1S/C21H24FNO5S/c1-16-10-12-23(13-11-16)29(25,26)18-8-6-17(7-9-18)21(24)28-15-14-27-20-5-3-2-4-19(20)22/h2-9,16H,10-15H2,1H3
InChIKeyWHADLNDDYXUIHU-UHFFFAOYSA-N
MW421.49 g/mol
LogP3.48
Rot. Bonds7

About 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 7830613) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID7830613
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccccc3F)cc2)CC1
InChIInChI=1S/C21H24FNO5S/c1-16-10-12-23(13-11-16)29(25,26)18-8-6-17(7-9-18)21(24)28-15-14-27-20-5-3-2-4-19(20)22/h2-9,16H,10-15H2,1H3
InChIKeyWHADLNDDYXUIHU-UHFFFAOYSA-N
XLogP3.48
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881604
(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557858
2-(2-fluorophenoxy)ethyl 4-methylbenzoate
CID 2363713
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 26960301
2-(2-fluoroanilino)-1-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]ethanone
CID 110824174
2-(2-methoxyethoxy)-N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]benzamide
CID 17355372
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320780
2-(2-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902941
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
1-(4-chlorophenyl)sulfonyl-N-[3-(2-fluorophenoxy)propyl]piperidine-4-carboxamide
CID 17479995
N-[4-(4-fluorophenoxy)butyl]-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 42572130

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 7830613) is 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCCOc3ccccc3F)cc2)CC1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is WHADLNDDYXUIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-16-10-12-23(13-11-16)29(25,26)18-8-6-17(7-9-18)21(24)28-15-14-27-20-5-3-2-4-19(20)22/h2-9,16H,10-15H2,1H3.
What are the key properties of 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 421.49 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 7830613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).