3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate

C9H18N2O4S — CID 28708522

IUPAC3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate
SMILESCCS(=O)(=O)N1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C9H18N2O4S/c1-2-16(14,15)11-7-5-10(6-8-11)4-3-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyONYUUILRIBAIRA-UHFFFAOYSA-N
MW250.32 g/mol
LogP-3.32
Rot. Bonds5

About 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate

3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate (PubChem CID 28708522) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate
PubChem CID28708522
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate
SMILESCCS(=O)(=O)N1CC[NH+](CCC(=O)[O-])CC1
InChIInChI=1S/C9H18N2O4S/c1-2-16(14,15)11-7-5-10(6-8-11)4-3-9(12)13/h2-8H2,1H3,(H,12,13)
InChIKeyONYUUILRIBAIRA-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 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate?
The IUPAC name of 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate (CID 28708522) is 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate.
What is the SMILES notation for 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate?
The canonical SMILES for 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate is CCS(=O)(=O)N1CC[NH+](CCC(=O)[O-])CC1.
What is the InChIKey of 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate?
The InChIKey is ONYUUILRIBAIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-2-16(14,15)11-7-5-10(6-8-11)4-3-9(12)13/h2-8H2,1H3,(H,12,13).
What are the key properties of 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate?
3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate 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 3-(4-ethylsulfonylpiperazin-1-ium-1-yl)propanoate is sourced from PubChem (CID 28708522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).