2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid

C11H16N4O4S — CID 61454672

IUPAC2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H16N4O4S/c1-9(10(16)17)20(18,19)15-7-5-14(6-8-15)11-12-3-2-4-13-11/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyBXEVSLVSQYEDNI-UHFFFAOYSA-N
MW300.34 g/mol
LogP-0.60
Rot. Bonds4

About 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid

2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 61454672) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID61454672
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Name2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(C(=O)O)S(=O)(=O)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C11H16N4O4S/c1-9(10(16)17)20(18,19)15-7-5-14(6-8-15)11-12-3-2-4-13-11/h2-4,9H,5-8H2,1H3,(H,16,17)
InChIKeyBXEVSLVSQYEDNI-UHFFFAOYSA-N
XLogP-0.60
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid (CID 61454672) is 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid is CC(C(=O)O)S(=O)(=O)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is BXEVSLVSQYEDNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-9(10(16)17)20(18,19)15-7-5-14(6-8-15)11-12-3-2-4-13-11/h2-4,9H,5-8H2,1H3,(H,16,17).
What are the key properties of 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid?
2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 300.34 g/mol, XLogP of -0.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 61454672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).