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

C12H16N2NaO6S2+ — CID 126465640

IUPACsodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine
SMILESO=C(CCSS(=O)(=O)O)N1CCN(C(=O)c2ccco2)CC1.[Na+]
InChIInChI=1S/C12H16N2O6S2.Na/c15-11(3-9-21-22(17,18)19)13-4-6-14(7-5-13)12(16)10-2-1-8-20-10;/h1-2,8H,3-7,9H2,(H,17,18,19);/q;+1
InChIKeyMMPUFUHDZPXOHK-UHFFFAOYSA-N
MW371.39 g/mol
LogP-2.51
Rot. Bonds5

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

sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine (PubChem CID 126465640) has the molecular formula C12H16N2NaO6S2+ and a molecular weight of 371.39 g/mol. Its IUPAC name is sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine.

Molecular Properties

Compound Namesodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine
PubChem CID126465640
Molecular FormulaC12H16N2NaO6S2+
Molecular Weight371.39 g/mol
Exact Mass371.03
IUPAC Namesodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine
SMILESO=C(CCSS(=O)(=O)O)N1CCN(C(=O)c2ccco2)CC1.[Na+]
InChIInChI=1S/C12H16N2O6S2.Na/c15-11(3-9-21-22(17,18)19)13-4-6-14(7-5-13)12(16)10-2-1-8-20-10;/h1-2,8H,3-7,9H2,(H,17,18,19);/q;+1
InChIKeyMMPUFUHDZPXOHK-UHFFFAOYSA-N
XLogP-2.51
TPSA108.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 5-2.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-piperidin-1-ylsulfonylpropan-1-one
CID 110342641
1-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]butan-1-one
CID 110796632
3-(azepan-1-yl)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109030070
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-(1,3-oxazol-4-yl)propan-1-one
CID 110679021
1-[4-(furan-2-carbonyl)piperazin-1-yl]-3-morpholin-4-ylpropane-1,3-dione
CID 108943477
methyl 4-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797620
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]furan-2-carboxamide
CID 6461144
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-(2-methylphenyl)butane-1,4-dione
CID 110414523
3-(cyclopentylamino)-1-[4-(furan-2-carbonyl)piperazin-1-yl]propan-1-one
CID 109013650
2-[4-(furan-2-carbonyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 1452094
1-(azepan-1-yl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone
CID 78789970
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 2360096

Frequently Asked Questions

What is the IUPAC name of sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine?
The IUPAC name of sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine (CID 126465640) is sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine.
What is the SMILES notation for sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine?
The canonical SMILES for sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine is O=C(CCSS(=O)(=O)O)N1CCN(C(=O)c2ccco2)CC1.[Na+].
What is the InChIKey of sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine?
The InChIKey is MMPUFUHDZPXOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O6S2.Na/c15-11(3-9-21-22(17,18)19)13-4-6-14(7-5-13)12(16)10-2-1-8-20-10;/h1-2,8H,3-7,9H2,(H,17,18,19);/q;+1.
What are the key properties of sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine?
sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine has a molecular weight of 371.39 g/mol, XLogP of -2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(furan-2-carbonyl)-4-(3-sulfosulfanylpropanoyl)piperazine is sourced from PubChem (CID 126465640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).