oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine

C14H22N2O6S2 — CID 90483644

IUPACoxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H20N2O2S2.C2H2O4/c1-2-10-18(15,16)14-7-5-13(6-8-14)11-12-4-3-9-17-12;3-1(4)2(5)6/h3-4,9H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyJABXYANNTLWWPF-UHFFFAOYSA-N
MW378.47 g/mol
LogP0.76
Rot. Bonds5

About oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine

oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine (PubChem CID 90483644) has the molecular formula C14H22N2O6S2 and a molecular weight of 378.47 g/mol. Its IUPAC name is oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine.

Molecular Properties

Compound Nameoxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine
PubChem CID90483644
Molecular FormulaC14H22N2O6S2
Molecular Weight378.47 g/mol
Exact Mass378.09
IUPAC Nameoxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine
SMILESCCCS(=O)(=O)N1CCN(Cc2cccs2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H20N2O2S2.C2H2O4/c1-2-10-18(15,16)14-7-5-13(6-8-14)11-12-4-3-9-17-12;3-1(4)2(5)6/h3-4,9H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyJABXYANNTLWWPF-UHFFFAOYSA-N
XLogP0.76
TPSA115.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine?
The IUPAC name of oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine (CID 90483644) is oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine.
What is the SMILES notation for oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine?
The canonical SMILES for oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine is CCCS(=O)(=O)N1CCN(Cc2cccs2)CC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine?
The InChIKey is JABXYANNTLWWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2S2.C2H2O4/c1-2-10-18(15,16)14-7-5-13(6-8-14)11-12-4-3-9-17-12;3-1(4)2(5)6/h3-4,9H,2,5-8,10-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine?
oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine has a molecular weight of 378.47 g/mol, XLogP of 0.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-propylsulfonyl-4-(thiophen-2-ylmethyl)piperazine is sourced from PubChem (CID 90483644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).