4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate

C11H24N2O4S — CID 28773683

IUPAC4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate
SMILESCC[NH+](CC)CCCNS(=O)(=O)CCCC(=O)[O-]
InChIInChI=1S/C11H24N2O4S/c1-3-13(4-2)9-6-8-12-18(16,17)10-5-7-11(14)15/h12H,3-10H2,1-2H3,(H,14,15)
InChIKeyRGMOWMKXPWSTQT-UHFFFAOYSA-N
MW280.39 g/mol
LogP-2.25
Rot. Bonds11

About 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate

4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate (PubChem CID 28773683) has the molecular formula C11H24N2O4S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate.

Molecular Properties

Compound Name4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate
PubChem CID28773683
Molecular FormulaC11H24N2O4S
Molecular Weight280.39 g/mol
Exact Mass280.15
IUPAC Name4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate
SMILESCC[NH+](CC)CCCNS(=O)(=O)CCCC(=O)[O-]
InChIInChI=1S/C11H24N2O4S/c1-3-13(4-2)9-6-8-12-18(16,17)10-5-7-11(14)15/h12H,3-10H2,1-2H3,(H,14,15)
InChIKeyRGMOWMKXPWSTQT-UHFFFAOYSA-N
XLogP-2.25
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 5-2.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate?
The IUPAC name of 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate (CID 28773683) is 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate.
What is the SMILES notation for 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate?
The canonical SMILES for 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate is CC[NH+](CC)CCCNS(=O)(=O)CCCC(=O)[O-].
What is the InChIKey of 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate?
The InChIKey is RGMOWMKXPWSTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N2O4S/c1-3-13(4-2)9-6-8-12-18(16,17)10-5-7-11(14)15/h12H,3-10H2,1-2H3,(H,14,15).
What are the key properties of 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate?
4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate has a molecular weight of 280.39 g/mol, XLogP of -2.25, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(diethylazaniumyl)propylsulfamoyl]butanoate is sourced from PubChem (CID 28773683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).