sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine

C11H13N2NaO6S2 — CID 23698195

IUPACsodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine
SMILESO=C(CSS(=O)(=O)[O-])N1CCN(C(=O)c2ccoc2)CC1.[Na+]
InChIInChI=1S/C11H14N2O6S2.Na/c14-10(8-20-21(16,17)18)12-2-4-13(5-3-12)11(15)9-1-6-19-7-9;/h1,6-7H,2-5,8H2,(H,16,17,18);/q;+1/p-1
InChIKeyHJVJDGURZZLQCP-UHFFFAOYSA-M
MW356.36 g/mol
LogP-3.24
Rot. Bonds4

About sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine

sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine (PubChem CID 23698195) has the molecular formula C11H13N2NaO6S2 and a molecular weight of 356.36 g/mol. Its IUPAC name is sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine.

Molecular Properties

Compound Namesodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine
PubChem CID23698195
Molecular FormulaC11H13N2NaO6S2
Molecular Weight356.36 g/mol
Exact Mass356.01
IUPAC Namesodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine
SMILESO=C(CSS(=O)(=O)[O-])N1CCN(C(=O)c2ccoc2)CC1.[Na+]
InChIInChI=1S/C11H14N2O6S2.Na/c14-10(8-20-21(16,17)18)12-2-4-13(5-3-12)11(15)9-1-6-19-7-9;/h1,6-7H,2-5,8H2,(H,16,17,18);/q;+1/p-1
InChIKeyHJVJDGURZZLQCP-UHFFFAOYSA-M
XLogP-3.24
TPSA110.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 5-3.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine?
The IUPAC name of sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine (CID 23698195) is sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine.
What is the SMILES notation for sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine?
The canonical SMILES for sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine is O=C(CSS(=O)(=O)[O-])N1CCN(C(=O)c2ccoc2)CC1.[Na+].
What is the InChIKey of sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine?
The InChIKey is HJVJDGURZZLQCP-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14N2O6S2.Na/c14-10(8-20-21(16,17)18)12-2-4-13(5-3-12)11(15)9-1-6-19-7-9;/h1,6-7H,2-5,8H2,(H,16,17,18);/q;+1/p-1.
What are the key properties of sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine?
sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine has a molecular weight of 356.36 g/mol, XLogP of -3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(furan-3-carbonyl)-4-(2-sulfonatosulfanylacetyl)piperazine is sourced from PubChem (CID 23698195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).