2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate

C21H24FNO5S — CID 7881604

IUPAC2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCOc2ccccc2F)cc1
InChIInChI=1S/C21H24FNO5S/c1-16-6-4-5-13-23(16)29(25,26)18-11-9-17(10-12-18)21(24)28-15-14-27-20-8-3-2-7-19(20)22/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m1/s1
InChIKeySBYKJLQPWYLXLF-MRXNPFEDSA-N
MW421.49 g/mol
LogP3.62
Rot. Bonds7

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

2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (PubChem CID 7881604) has the molecular formula C21H24FNO5S and a molecular weight of 421.49 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
PubChem CID7881604
Molecular FormulaC21H24FNO5S
Molecular Weight421.49 g/mol
Exact Mass421.14
IUPAC Name2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
SMILESC[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCOc2ccccc2F)cc1
InChIInChI=1S/C21H24FNO5S/c1-16-6-4-5-13-23(16)29(25,26)18-11-9-17(10-12-18)21(24)28-15-14-27-20-8-3-2-7-19(20)22/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m1/s1
InChIKeySBYKJLQPWYLXLF-MRXNPFEDSA-N
XLogP3.62
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 ≤ 53.62
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-acetylphenoxy)ethyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902941
(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881717
2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830613
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
2-(2-fluorophenoxy)ethyl 4-methylbenzoate
CID 2363713
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 11918171
[2-oxo-2-(pentan-3-ylamino)ethyl] 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881646
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7829746
[2-(2-acetylanilino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55322245

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate (CID 7881604) is 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is C[C@@H]1CCCCN1S(=O)(=O)c1ccc(C(=O)OCCOc2ccccc2F)cc1.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
The InChIKey is SBYKJLQPWYLXLF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H24FNO5S/c1-16-6-4-5-13-23(16)29(25,26)18-11-9-17(10-12-18)21(24)28-15-14-27-20-8-3-2-7-19(20)22/h2-3,7-12,16H,4-6,13-15H2,1H3/t16-/m1/s1.
What are the key properties of 2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate?
2-(2-fluorophenoxy)ethyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate has a molecular weight of 421.49 g/mol, XLogP of 3.62, 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-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 7881604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).