sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate

C10H13N4NaO7S — CID 70392300

IUPACsodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C10H14N4O7S.Na/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21;/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21);/q;+1/p-1
InChIKeyUCACVNOBHABGMF-UHFFFAOYSA-M
MW356.29 g/mol
LogP-5.94
Rot. Bonds3

About sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate

sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate (PubChem CID 70392300) has the molecular formula C10H13N4NaO7S and a molecular weight of 356.29 g/mol. Its IUPAC name is sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate.

Molecular Properties

Compound Namesodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
PubChem CID70392300
Molecular FormulaC10H13N4NaO7S
Molecular Weight356.29 g/mol
Exact Mass356.04
IUPAC Namesodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate
SMILESCCN1CCN(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+]
InChIInChI=1S/C10H14N4O7S.Na/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21;/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21);/q;+1/p-1
InChIKeyUCACVNOBHABGMF-UHFFFAOYSA-M
XLogP-5.94
TPSA147.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.29
LogP ≤ 5-5.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The IUPAC name of sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate (CID 70392300) is sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate.
What is the SMILES notation for sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The canonical SMILES for sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate is CCN1CCN(C(=O)NC2CN(S(=O)(=O)[O-])C2=O)C(=O)C1=O.[Na+].
What is the InChIKey of sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
The InChIKey is UCACVNOBHABGMF-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H14N4O7S.Na/c1-2-12-3-4-13(9(17)8(12)16)10(18)11-6-5-14(7(6)15)22(19,20)21;/h6H,2-5H2,1H3,(H,11,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate?
sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate has a molecular weight of 356.29 g/mol, XLogP of -5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-oxoazetidine-1-sulfonate is sourced from PubChem (CID 70392300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).