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

C9H18N2O4S — CID 28705095

IUPAC2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate
SMILESCCCS(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C9H18N2O4S/c1-2-7-16(14,15)11-5-3-10(4-6-11)8-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyBZKNEIWDYRZZTF-UHFFFAOYSA-N
MW250.32 g/mol
LogP-3.32
Rot. Bonds5

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

2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate (PubChem CID 28705095) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate.

Molecular Properties

Compound Name2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate
PubChem CID28705095
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate
SMILESCCCS(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1
InChIInChI=1S/C9H18N2O4S/c1-2-7-16(14,15)11-5-3-10(4-6-11)8-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyBZKNEIWDYRZZTF-UHFFFAOYSA-N
XLogP-3.32
TPSA81.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-3.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate?
The IUPAC name of 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate (CID 28705095) is 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate.
What is the SMILES notation for 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate?
The canonical SMILES for 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate is CCCS(=O)(=O)N1CC[NH+](CC(=O)[O-])CC1.
What is the InChIKey of 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate?
The InChIKey is BZKNEIWDYRZZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-2-7-16(14,15)11-5-3-10(4-6-11)8-9(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate?
2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate has a molecular weight of 250.32 g/mol, XLogP of -3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propylsulfonylpiperazin-1-ium-1-yl)acetate is sourced from PubChem (CID 28705095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).