2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate

C10H20N2O4S — CID 28705097

IUPAC2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate
SMILESCCCCS(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C10H20N2O4S/c1-2-3-8-17(15,16)12-6-4-11(5-7-12)9-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyPUMPDWJTGUHCBI-UHFFFAOYSA-N
MW264.35 g/mol
LogP-2.93
Rot. Bonds6

About 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate

2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate (PubChem CID 28705097) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate
PubChem CID28705097
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate
SMILESCCCCS(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C10H20N2O4S/c1-2-3-8-17(15,16)12-6-4-11(5-7-12)9-10(13)14/h2-9H2,1H3,(H,13,14)
InChIKeyPUMPDWJTGUHCBI-UHFFFAOYSA-N
XLogP-2.93
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-2.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate 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 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate?
The IUPAC name of 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate (CID 28705097) is 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate is CCCCS(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1.
What is the InChIKey of 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate?
The InChIKey is PUMPDWJTGUHCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-2-3-8-17(15,16)12-6-4-11(5-7-12)9-10(13)14/h2-9H2,1H3,(H,13,14).
What are the key properties of 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate?
2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate has a molecular weight of 264.35 g/mol, XLogP of -2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfonylpiperazin-1-ium-1-yl)acetate is sourced from PubChem (CID 28705097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).