4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid

C9H16N2O5S — CID 6469862

IUPAC4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)11-6-4-10(5-7-11)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyLBAFRNDKPKEPRE-UHFFFAOYSA-N
MW264.30 g/mol
LogP-1.04
Rot. Bonds4

About 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid

4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid (PubChem CID 6469862) has the molecular formula C9H16N2O5S and a molecular weight of 264.30 g/mol. Its IUPAC name is 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
PubChem CID6469862
Molecular FormulaC9H16N2O5S
Molecular Weight264.30 g/mol
Exact Mass264.08
IUPAC Name4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid
SMILESCS(=O)(=O)N1CCN(C(=O)CCC(=O)O)CC1
InChIInChI=1S/C9H16N2O5S/c1-17(15,16)11-6-4-10(5-7-11)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14)
InChIKeyLBAFRNDKPKEPRE-UHFFFAOYSA-N
XLogP-1.04
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.30
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
The IUPAC name of 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid (CID 6469862) is 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid.
What is the SMILES notation for 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
The canonical SMILES for 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid is CS(=O)(=O)N1CCN(C(=O)CCC(=O)O)CC1.
What is the InChIKey of 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
The InChIKey is LBAFRNDKPKEPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O5S/c1-17(15,16)11-6-4-10(5-7-11)8(12)2-3-9(13)14/h2-7H2,1H3,(H,13,14).
What are the key properties of 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid?
4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid has a molecular weight of 264.30 g/mol, XLogP of -1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylpiperazin-1-yl)-4-oxobutanoic acid is sourced from PubChem (CID 6469862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).