3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid

C10H18N2O5S — CID 28515598

IUPAC3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CS(=O)(=O)N1CCN(C=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-10(2,9(14)15)7-18(16,17)12-5-3-11(8-13)4-6-12/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyUZUOJXFEMMNZSZ-UHFFFAOYSA-N
MW278.33 g/mol
LogP-0.80
Rot. Bonds5

About 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid

3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid (PubChem CID 28515598) has the molecular formula C10H18N2O5S and a molecular weight of 278.33 g/mol. Its IUPAC name is 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid
PubChem CID28515598
Molecular FormulaC10H18N2O5S
Molecular Weight278.33 g/mol
Exact Mass278.09
IUPAC Name3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid
SMILESCC(C)(CS(=O)(=O)N1CCN(C=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O5S/c1-10(2,9(14)15)7-18(16,17)12-5-3-11(8-13)4-6-12/h8H,3-7H2,1-2H3,(H,14,15)
InChIKeyUZUOJXFEMMNZSZ-UHFFFAOYSA-N
XLogP-0.80
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid (CID 28515598) is 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid is CC(C)(CS(=O)(=O)N1CCN(C=O)CC1)C(=O)O.
What is the InChIKey of 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid?
The InChIKey is UZUOJXFEMMNZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O5S/c1-10(2,9(14)15)7-18(16,17)12-5-3-11(8-13)4-6-12/h8H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid?
3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid has a molecular weight of 278.33 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-formylpiperazin-1-yl)sulfonyl-2,2-dimethylpropanoic acid is sourced from PubChem (CID 28515598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).