2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid

C9H18N2O4S — CID 63610905

IUPAC2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid
SMILESCN1CCN(S(=O)(=O)CC(=O)O)CC1(C)C
InChIInChI=1S/C9H18N2O4S/c1-9(2)7-11(5-4-10(9)3)16(14,15)6-8(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyRSLZBTQEYMAAIB-UHFFFAOYSA-N
MW250.32 g/mol
LogP-0.57
Rot. Bonds3

About 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid

2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid (PubChem CID 63610905) has the molecular formula C9H18N2O4S and a molecular weight of 250.32 g/mol. Its IUPAC name is 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid.

Molecular Properties

Compound Name2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid
PubChem CID63610905
Molecular FormulaC9H18N2O4S
Molecular Weight250.32 g/mol
Exact Mass250.10
IUPAC Name2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid
SMILESCN1CCN(S(=O)(=O)CC(=O)O)CC1(C)C
InChIInChI=1S/C9H18N2O4S/c1-9(2)7-11(5-4-10(9)3)16(14,15)6-8(12)13/h4-7H2,1-3H3,(H,12,13)
InChIKeyRSLZBTQEYMAAIB-UHFFFAOYSA-N
XLogP-0.57
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid?
The IUPAC name of 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid (CID 63610905) is 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid.
What is the SMILES notation for 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid?
The canonical SMILES for 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid is CN1CCN(S(=O)(=O)CC(=O)O)CC1(C)C.
What is the InChIKey of 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid?
The InChIKey is RSLZBTQEYMAAIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S/c1-9(2)7-11(5-4-10(9)3)16(14,15)6-8(12)13/h4-7H2,1-3H3,(H,12,13).
What are the key properties of 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid?
2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid has a molecular weight of 250.32 g/mol, XLogP of -0.57, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,4-trimethylpiperazin-1-yl)sulfonylacetic acid is sourced from PubChem (CID 63610905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).