sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate

C8H11N4NaO6S — CID 23705512

IUPACsodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate
SMILESO=C(CN1CCNC1=O)NC1CN(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C8H12N4O6S.Na/c13-6(4-11-2-1-9-8(11)15)10-5-3-12(7(5)14)19(16,17)18;/h5H,1-4H2,(H,9,15)(H,10,13)(H,16,17,18);/q;+1/p-1
InChIKeyLLTFWFDXGSXBEL-UHFFFAOYSA-M
MW314.26 g/mol
LogP-6.20
Rot. Bonds4

About sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate

sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate (PubChem CID 23705512) has the molecular formula C8H11N4NaO6S and a molecular weight of 314.26 g/mol. Its IUPAC name is sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate
PubChem CID23705512
Molecular FormulaC8H11N4NaO6S
Molecular Weight314.26 g/mol
Exact Mass314.03
IUPAC Namesodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate
SMILESO=C(CN1CCNC1=O)NC1CN(S(=O)(=O)[O-])C1=O.[Na+]
InChIInChI=1S/C8H12N4O6S.Na/c13-6(4-11-2-1-9-8(11)15)10-5-3-12(7(5)14)19(16,17)18;/h5H,1-4H2,(H,9,15)(H,10,13)(H,16,17,18);/q;+1/p-1
InChIKeyLLTFWFDXGSXBEL-UHFFFAOYSA-M
XLogP-6.20
TPSA138.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 5-6.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate?
The IUPAC name of sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate (CID 23705512) is sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate.
What is the SMILES notation for sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate?
The canonical SMILES for sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate is O=C(CN1CCNC1=O)NC1CN(S(=O)(=O)[O-])C1=O.[Na+].
What is the InChIKey of sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate?
The InChIKey is LLTFWFDXGSXBEL-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H12N4O6S.Na/c13-6(4-11-2-1-9-8(11)15)10-5-3-12(7(5)14)19(16,17)18;/h5H,1-4H2,(H,9,15)(H,10,13)(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate?
sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate has a molecular weight of 314.26 g/mol, XLogP of -6.20, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-oxo-3-[[2-(2-oxoimidazolidin-1-yl)acetyl]amino]azetidine-1-sulfonate is sourced from PubChem (CID 23705512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).