methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate

C15H19NO5S — CID 24827910

IUPACmethyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1
InChIInChI=1S/C15H19NO5S/c1-21-15(18)7-4-12-2-5-14(6-3-12)22(19,20)16-10-8-13(17)9-11-16/h2-3,5-6H,4,7-11H2,1H3
InChIKeyYNMYIJFHOSZEPZ-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.15
Rot. Bonds5

About methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate

methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate (PubChem CID 24827910) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
PubChem CID24827910
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Namemethyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate
SMILESCOC(=O)CCc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1
InChIInChI=1S/C15H19NO5S/c1-21-15(18)7-4-12-2-5-14(6-3-12)22(19,20)16-10-8-13(17)9-11-16/h2-3,5-6H,4,7-11H2,1H3
InChIKeyYNMYIJFHOSZEPZ-UHFFFAOYSA-N
XLogP1.15
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
N-[[4-(4-oxopiperidin-1-yl)sulfonylphenyl]methyl]acetamide
CID 59772975
(2,6-dimethylphenyl) 3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoate
CID 24505765
(4-propan-2-ylphenyl) 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 18283365
N-piperidin-1-yl-3-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 9271161
methyl 2-(4-morpholin-4-ylsulfonylphenyl)acetate
CID 559409
3-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
2-oxopropyl 3-(4-morpholin-4-ylsulfonylphenyl)propanoate
CID 55316342
[(E)-but-2-enyl] 3-[4-(azepan-1-ylsulfonyl)phenyl]propanoate
CID 55475357
ethene;1-(4-methoxyphenyl)sulfonylpiperidin-4-one
CID 67569957
methyl 3-[benzyl-[3-(4-morpholin-4-ylsulfonylphenyl)propanoyl]amino]propanoate
CID 55513242
methyl 3-(4-propylsulfonylphenyl)propanoate
CID 82550632

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate?
The IUPAC name of methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate (CID 24827910) is methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate.
What is the SMILES notation for methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate?
The canonical SMILES for methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate is COC(=O)CCc1ccc(S(=O)(=O)N2CCC(=O)CC2)cc1.
What is the InChIKey of methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate?
The InChIKey is YNMYIJFHOSZEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-21-15(18)7-4-12-2-5-14(6-3-12)22(19,20)16-10-8-13(17)9-11-16/h2-3,5-6H,4,7-11H2,1H3.
What are the key properties of methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate?
methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate has a molecular weight of 325.39 g/mol, XLogP of 1.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(4-oxopiperidin-1-yl)sulfonylphenyl]propanoate is sourced from PubChem (CID 24827910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).