sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid

C11H11N2NaO6S — CID 173396661

IUPACsodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)C(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H10N2O6S.Na.H/c14-9(7-4-2-1-3-5-7)10(15)12-8-6-13(11(8)16)20(17,18)19;;/h1-5,8H,6H2,(H,12,15)(H,17,18,19);;/q;+1;-1
InChIKeyJSIMHYJNHNWRIA-UHFFFAOYSA-N
MW322.27 g/mol
LogP-3.88
Rot. Bonds4

About sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid

sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid (PubChem CID 173396661) has the molecular formula C11H11N2NaO6S and a molecular weight of 322.27 g/mol. Its IUPAC name is sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid.

Molecular Properties

Compound Namesodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
PubChem CID173396661
Molecular FormulaC11H11N2NaO6S
Molecular Weight322.27 g/mol
Exact Mass322.02
IUPAC Namesodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid
SMILESO=C(NC1CN(S(=O)(=O)O)C1=O)C(=O)c1ccccc1.[H-].[Na+]
InChIInChI=1S/C11H10N2O6S.Na.H/c14-9(7-4-2-1-3-5-7)10(15)12-8-6-13(11(8)16)20(17,18)19;;/h1-5,8H,6H2,(H,12,15)(H,17,18,19);;/q;+1;-1
InChIKeyJSIMHYJNHNWRIA-UHFFFAOYSA-N
XLogP-3.88
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.27
LogP ≤ 5-3.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid?
The IUPAC name of sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid (CID 173396661) is sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid.
What is the SMILES notation for sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid?
The canonical SMILES for sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid is O=C(NC1CN(S(=O)(=O)O)C1=O)C(=O)c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid?
The InChIKey is JSIMHYJNHNWRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O6S.Na.H/c14-9(7-4-2-1-3-5-7)10(15)12-8-6-13(11(8)16)20(17,18)19;;/h1-5,8H,6H2,(H,12,15)(H,17,18,19);;/q;+1;-1.
What are the key properties of sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid?
sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid has a molecular weight of 322.27 g/mol, XLogP of -3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-oxo-3-[(2-oxo-2-phenylacetyl)amino]azetidine-1-sulfonic acid is sourced from PubChem (CID 173396661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).