3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate

C9H18N2O6S — CID 172799211

IUPAC3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate
SMILESCC[N+](CC)(CCC(=O)[O-])S(=O)(=O)NC(=O)OC
InChIInChI=1S/C9H18N2O6S/c1-4-11(5-2,7-6-8(12)13)18(15,16)10-9(14)17-3/h4-7H2,1-3H3,(H-,10,12,13,14)
InChIKeyQPYUJGOYKHZZRL-UHFFFAOYSA-N
MW282.32 g/mol
LogP-1.42
Rot. Bonds7

About 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate

3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate (PubChem CID 172799211) has the molecular formula C9H18N2O6S and a molecular weight of 282.32 g/mol. Its IUPAC name is 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate.

Molecular Properties

Compound Name3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate
PubChem CID172799211
Molecular FormulaC9H18N2O6S
Molecular Weight282.32 g/mol
Exact Mass282.09
IUPAC Name3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate
SMILESCC[N+](CC)(CCC(=O)[O-])S(=O)(=O)NC(=O)OC
InChIInChI=1S/C9H18N2O6S/c1-4-11(5-2,7-6-8(12)13)18(15,16)10-9(14)17-3/h4-7H2,1-3H3,(H-,10,12,13,14)
InChIKeyQPYUJGOYKHZZRL-UHFFFAOYSA-N
XLogP-1.42
TPSA112.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.32
LogP ≤ 5-1.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate?
The IUPAC name of 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate (CID 172799211) is 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate.
What is the SMILES notation for 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate?
The canonical SMILES for 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate is CC[N+](CC)(CCC(=O)[O-])S(=O)(=O)NC(=O)OC.
What is the InChIKey of 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate?
The InChIKey is QPYUJGOYKHZZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O6S/c1-4-11(5-2,7-6-8(12)13)18(15,16)10-9(14)17-3/h4-7H2,1-3H3,(H-,10,12,13,14).
What are the key properties of 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate?
3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate has a molecular weight of 282.32 g/mol, XLogP of -1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[diethyl(methoxycarbonylsulfamoyl)azaniumyl]propanoate is sourced from PubChem (CID 172799211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).