2-[3-(diethylazaniumyl)propylsulfamoyl]acetate

C9H20N2O4S — CID 28773685

IUPAC2-[3-(diethylazaniumyl)propylsulfamoyl]acetate
SMILESCC[NH+](CC)CCCNS(=O)(=O)CC(=O)[O-]
InChIInChI=1S/C9H20N2O4S/c1-3-11(4-2)7-5-6-10-16(14,15)8-9(12)13/h10H,3-8H2,1-2H3,(H,12,13)
InChIKeyAXXQHTPFITZBOC-UHFFFAOYSA-N
MW252.34 g/mol
LogP-3.03
Rot. Bonds9

About 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate

2-[3-(diethylazaniumyl)propylsulfamoyl]acetate (PubChem CID 28773685) has the molecular formula C9H20N2O4S and a molecular weight of 252.34 g/mol. Its IUPAC name is 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate.

Molecular Properties

Compound Name2-[3-(diethylazaniumyl)propylsulfamoyl]acetate
PubChem CID28773685
Molecular FormulaC9H20N2O4S
Molecular Weight252.34 g/mol
Exact Mass252.11
IUPAC Name2-[3-(diethylazaniumyl)propylsulfamoyl]acetate
SMILESCC[NH+](CC)CCCNS(=O)(=O)CC(=O)[O-]
InChIInChI=1S/C9H20N2O4S/c1-3-11(4-2)7-5-6-10-16(14,15)8-9(12)13/h10H,3-8H2,1-2H3,(H,12,13)
InChIKeyAXXQHTPFITZBOC-UHFFFAOYSA-N
XLogP-3.03
TPSA90.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 5-3.03
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 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate?
The IUPAC name of 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate (CID 28773685) is 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate.
What is the SMILES notation for 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate?
The canonical SMILES for 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate is CC[NH+](CC)CCCNS(=O)(=O)CC(=O)[O-].
What is the InChIKey of 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate?
The InChIKey is AXXQHTPFITZBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O4S/c1-3-11(4-2)7-5-6-10-16(14,15)8-9(12)13/h10H,3-8H2,1-2H3,(H,12,13).
What are the key properties of 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate?
2-[3-(diethylazaniumyl)propylsulfamoyl]acetate has a molecular weight of 252.34 g/mol, XLogP of -3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylazaniumyl)propylsulfamoyl]acetate is sourced from PubChem (CID 28773685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).