sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate

C12H12N3NaO6S — CID 173396218

IUPACsodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCON=C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+]
InChIInChI=1S/C12H13N3O6S.Na/c1-21-14-10(8-5-3-2-4-6-8)11(16)13-9-7-15(12(9)17)22(18,19)20;/h2-6,9H,7H2,1H3,(H,13,16)(H,18,19,20);/q;+1/p-1
InChIKeyOGNOPTUPUXWEMC-UHFFFAOYSA-M
MW349.30 g/mol
LogP-4.17
Rot. Bonds5

About sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate

sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate (PubChem CID 173396218) has the molecular formula C12H12N3NaO6S and a molecular weight of 349.30 g/mol. Its IUPAC name is sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
PubChem CID173396218
Molecular FormulaC12H12N3NaO6S
Molecular Weight349.30 g/mol
Exact Mass349.03
IUPAC Namesodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCON=C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+]
InChIInChI=1S/C12H13N3O6S.Na/c1-21-14-10(8-5-3-2-4-6-8)11(16)13-9-7-15(12(9)17)22(18,19)20;/h2-6,9H,7H2,1H3,(H,13,16)(H,18,19,20);/q;+1/p-1
InChIKeyOGNOPTUPUXWEMC-UHFFFAOYSA-M
XLogP-4.17
TPSA128.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.30
LogP ≤ 5-4.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate (CID 173396218) is sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate is CON=C(C(=O)NC1CN(S(=O)(=O)[O-])C1=O)c1ccccc1.[Na+].
What is the InChIKey of sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is OGNOPTUPUXWEMC-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O6S.Na/c1-21-14-10(8-5-3-2-4-6-8)11(16)13-9-7-15(12(9)17)22(18,19)20;/h2-6,9H,7H2,1H3,(H,13,16)(H,18,19,20);/q;+1/p-1.
What are the key properties of sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 349.30 g/mol, XLogP of -4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(2-methoxyimino-2-phenylacetyl)amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 173396218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).