3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

C22H27NO5S — CID 55569298

IUPAC3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCCCOc1ccccc1
InChIInChI=1S/C22H27NO5S/c24-22(28-17-7-16-27-20-8-3-1-4-9-20)18-19-10-12-21(13-11-19)29(25,26)23-14-5-2-6-15-23/h1,3-4,8-13H,2,5-7,14-18H2
InChIKeyYJYPSFJSQBEEHF-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.42
Rot. Bonds9

About 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate

3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (PubChem CID 55569298) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Name3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
PubChem CID55569298
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
SMILESO=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCCCOc1ccccc1
InChIInChI=1S/C22H27NO5S/c24-22(28-17-7-16-27-20-8-3-1-4-9-20)18-19-10-12-21(13-11-19)29(25,26)23-14-5-2-6-15-23/h1,3-4,8-13H,2,5-7,14-18H2
InChIKeyYJYPSFJSQBEEHF-UHFFFAOYSA-N
XLogP3.42
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.42
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-(4-fluorophenoxy)ethyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 9323178
N-methyl-N-(3-phenoxypropyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 38580276
4-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960788
2-methyl-1-(3-phenoxypropyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111418835
(4-chlorophenyl) 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7900849
[2-(diethylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307860
[2-(cyclopropylamino)-2-oxoethyl] 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 7555500
2-(4-chlorophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130843
1-(4-phenoxyphenyl)sulfonylpiperidine
CID 779936
2-(4-piperidin-1-ylsulfonylphenyl)ethanethioamide
CID 79186250
2-(4-cyanophenoxy)ethyl 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130980
N-(2-aminophenyl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 119422117

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate (CID 55569298) is 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is O=C(Cc1ccc(S(=O)(=O)N2CCCCC2)cc1)OCCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
The InChIKey is YJYPSFJSQBEEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c24-22(28-17-7-16-27-20-8-3-1-4-9-20)18-19-10-12-21(13-11-19)29(25,26)23-14-5-2-6-15-23/h1,3-4,8-13H,2,5-7,14-18H2.
What are the key properties of 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate?
3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate has a molecular weight of 417.53 g/mol, XLogP of 3.42, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 55569298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).