sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate

C12H22NNaO5S2 — CID 165030034

IUPACsodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate
SMILESC=CS(=O)(=O)CCSCCNC(=O)CC.CCC(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO3S2.C3H6O2.Na/c1-3-9(11)10-5-6-14-7-8-15(12,13)4-2;1-2-3(4)5;/h4H,2-3,5-8H2,1H3,(H,10,11);2H2,1H3,(H,4,5);/q;;+1/p-1
InChIKeyLUNKJUORTDBVDW-UHFFFAOYSA-M
MW347.43 g/mol
LogP-3.05
Rot. Bonds9

About sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate

sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate (PubChem CID 165030034) has the molecular formula C12H22NNaO5S2 and a molecular weight of 347.43 g/mol. Its IUPAC name is sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate.

Molecular Properties

Compound Namesodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate
PubChem CID165030034
Molecular FormulaC12H22NNaO5S2
Molecular Weight347.43 g/mol
Exact Mass347.08
IUPAC Namesodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate
SMILESC=CS(=O)(=O)CCSCCNC(=O)CC.CCC(=O)[O-].[Na+]
InChIInChI=1S/C9H17NO3S2.C3H6O2.Na/c1-3-9(11)10-5-6-14-7-8-15(12,13)4-2;1-2-3(4)5;/h4H,2-3,5-8H2,1H3,(H,10,11);2H2,1H3,(H,4,5);/q;;+1/p-1
InChIKeyLUNKJUORTDBVDW-UHFFFAOYSA-M
XLogP-3.05
TPSA103.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 5-3.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate with MolForge

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

Launch Full Analysis

Related Compounds

1,3-Bis(vinylsulfonylacetamido)propane
CID 13684965
3-ethenylsulfonyl-N-(2-methylsulfanylethyl)propanamide
CID 21344084
3-ethenylsulfonyl-N-(1-ethenylsulfonylethyl)propanamide
CID 22765151
3-(Vinylsulphonyl)-N-(2-vinylsulphinyl-ethyl)-propionamide
CID 22765157
2-ethenylsulfonyl-N-[4-[(2-ethenylsulfonylacetyl)amino]butyl]acetamide
CID 22948366
2,2-bis(ethenylsulfonyl)-N-propylacetamide
CID 53942345
3-ethenylsulfonyl-N-(2-ethenylsulfonylethyl)propanamide
CID 54164258
CID 159948198
CID 159948198
N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide
CID 164816634
N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]-2-methylpropanamide
CID 177359883
ethane;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]acetamide
CID 178053272
2-[2-Oxo-2-(propylamino)ethyl]sulfonylpropanoic acid
CID 24703583

Frequently Asked Questions

What is the IUPAC name of sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate?
The IUPAC name of sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate (CID 165030034) is sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate.
What is the SMILES notation for sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate?
The canonical SMILES for sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate is C=CS(=O)(=O)CCSCCNC(=O)CC.CCC(=O)[O-].[Na+].
What is the InChIKey of sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate?
The InChIKey is LUNKJUORTDBVDW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO3S2.C3H6O2.Na/c1-3-9(11)10-5-6-14-7-8-15(12,13)4-2;1-2-3(4)5;/h4H,2-3,5-8H2,1H3,(H,10,11);2H2,1H3,(H,4,5);/q;;+1/p-1.
What are the key properties of sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate?
sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate has a molecular weight of 347.43 g/mol, XLogP of -3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-[2-(2-ethenylsulfonylethylsulfanyl)ethyl]propanamide;propanoate is sourced from PubChem (CID 165030034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).