methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate

C12H17NO4S — CID 66115772

IUPACmethyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C12H17NO4S/c1-10(9-12(14)17-2)18(15,16)8-5-11-3-6-13-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyUIONVDIFKUZTTG-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.99
Rot. Bonds6

About methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate

methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate (PubChem CID 66115772) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate.

Molecular Properties

Compound Namemethyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
PubChem CID66115772
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Namemethyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate
SMILESCOC(=O)CC(C)S(=O)(=O)CCc1ccncc1
InChIInChI=1S/C12H17NO4S/c1-10(9-12(14)17-2)18(15,16)8-5-11-3-6-13-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3
InChIKeyUIONVDIFKUZTTG-UHFFFAOYSA-N
XLogP0.99
TPSA73.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(2-pyridin-3-ylethylsulfonyl)butanoate
CID 66115103
methyl 3-pyridin-4-ylpropanoate
CID 3704115
methyl 3-methyl-2-(2-pyridin-4-ylethylsulfonylamino)butanoate
CID 60890946
N-methoxy-2-pyridin-4-ylethanesulfonamide
CID 64973891
methyl (3R)-3-(pyridin-4-ylmethylamino)butanoate
CID 93105938
4-(2-ethylsulfonylethyl)pyridine
CID 59155282
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
N-(4-hydroxypentan-2-yl)-2-pyridin-4-ylethanesulfonamide
CID 113376640
methyl 4-(2-pyridin-4-ylethylsulfamoyl)butanoate
CID 61460662
methyl 3-[(5-fluoro-3-pyridinyl)methylsulfonyl]butanoate
CID 114084368
methyl 3-(2-tert-butylsulfonylethylsulfonyl)butanoate
CID 113244355
methyl 3-(3-pyridin-4-ylpropoxy)propanoate
CID 29006354

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate?
The IUPAC name of methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate (CID 66115772) is methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate.
What is the SMILES notation for methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate?
The canonical SMILES for methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate is COC(=O)CC(C)S(=O)(=O)CCc1ccncc1.
What is the InChIKey of methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate?
The InChIKey is UIONVDIFKUZTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-10(9-12(14)17-2)18(15,16)8-5-11-3-6-13-7-4-11/h3-4,6-7,10H,5,8-9H2,1-2H3.
What are the key properties of methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate?
methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate has a molecular weight of 271.34 g/mol, XLogP of 0.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-pyridin-4-ylethylsulfonyl)butanoate is sourced from PubChem (CID 66115772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).