(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

C22H27NO5S — CID 8789866

IUPAC(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccccc1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27NO5S/c1-27-21-8-4-3-7-19(21)17-28-22(24)14-11-18-9-12-20(13-10-18)29(25,26)23-15-5-2-6-16-23/h3-4,7-10,12-13H,2,5-6,11,14-17H2,1H3
InChIKeyCURIIIWWUXRUFR-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.55
Rot. Bonds8

About (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate

(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (PubChem CID 8789866) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.

Molecular Properties

Compound Name(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
PubChem CID8789866
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Name(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
SMILESCOc1ccccc1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C22H27NO5S/c1-27-21-8-4-3-7-19(21)17-28-22(24)14-11-18-9-12-20(13-10-18)29(25,26)23-15-5-2-6-16-23/h3-4,7-10,12-13H,2,5-6,11,14-17H2,1H3
InChIKeyCURIIIWWUXRUFR-UHFFFAOYSA-N
XLogP3.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methoxyphenyl)methyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 8761548
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55358005
(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307859
methyl 3-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyloxymethyl]furan-2-carboxylate
CID 55459429
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
(4-pyrazol-1-ylphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55396668
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 38130906
1-[2-(2-methoxyphenyl)ethyl]-2-methyl-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111340906
N-[2-[4-(azepan-1-ylsulfonyl)phenyl]ethyl]-4-(2-methoxyphenyl)-4-oxobutanamide
CID 108736526
(4-cyano-2-methoxyphenyl) 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 26892017
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 42988742
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 24505765

Frequently Asked Questions

What is the IUPAC name of (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The IUPAC name of (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate (CID 8789866) is (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate.
What is the SMILES notation for (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The canonical SMILES for (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is COc1ccccc1COC(=O)CCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
The InChIKey is CURIIIWWUXRUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-27-21-8-4-3-7-19(21)17-28-22(24)14-11-18-9-12-20(13-10-18)29(25,26)23-15-5-2-6-16-23/h3-4,7-10,12-13H,2,5-6,11,14-17H2,1H3.
What are the key properties of (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate?
(2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate has a molecular weight of 417.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate is sourced from PubChem (CID 8789866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).