methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate

C9H12N2O4S — CID 141103764

IUPACmethyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Cc1cnccn1
InChIInChI=1S/C9H12N2O4S/c1-7(9(12)15-2)16(13,14)6-8-5-10-3-4-11-8/h3-5,7H,6H2,1-2H3
InChIKeyQPJSWSOYFDORJW-UHFFFAOYSA-N
MW244.27 g/mol
LogP-0.05
Rot. Bonds4

About methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate

methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate (PubChem CID 141103764) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate
PubChem CID141103764
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Namemethyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate
SMILESCOC(=O)C(C)S(=O)(=O)Cc1cnccn1
InChIInChI=1S/C9H12N2O4S/c1-7(9(12)15-2)16(13,14)6-8-5-10-3-4-11-8/h3-5,7H,6H2,1-2H3
InChIKeyQPJSWSOYFDORJW-UHFFFAOYSA-N
XLogP-0.05
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate?
The IUPAC name of methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate (CID 141103764) is methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate.
What is the SMILES notation for methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate?
The canonical SMILES for methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate is COC(=O)C(C)S(=O)(=O)Cc1cnccn1.
What is the InChIKey of methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate?
The InChIKey is QPJSWSOYFDORJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-7(9(12)15-2)16(13,14)6-8-5-10-3-4-11-8/h3-5,7H,6H2,1-2H3.
What are the key properties of methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate?
methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate has a molecular weight of 244.27 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(pyrazin-2-ylmethylsulfonyl)propanoate is sourced from PubChem (CID 141103764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).