3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid

C11H22N2O4S — CID 61432663

IUPAC3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(C)(C)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)12-5-7-13(8-6-12)18(16,17)9-4-10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyPTWHXBRRWLIDON-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.21
Rot. Bonds4

About 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid

3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid (PubChem CID 61432663) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid.

Molecular Properties

Compound Name3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid
PubChem CID61432663
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid
SMILESCC(C)(C)N1CCN(S(=O)(=O)CCC(=O)O)CC1
InChIInChI=1S/C11H22N2O4S/c1-11(2,3)12-5-7-13(8-6-12)18(16,17)9-4-10(14)15/h4-9H2,1-3H3,(H,14,15)
InChIKeyPTWHXBRRWLIDON-UHFFFAOYSA-N
XLogP0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid?
The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid (CID 61432663) is 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid.
What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid?
The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid is CC(C)(C)N1CCN(S(=O)(=O)CCC(=O)O)CC1.
What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid?
The InChIKey is PTWHXBRRWLIDON-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-11(2,3)12-5-7-13(8-6-12)18(16,17)9-4-10(14)15/h4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid?
3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperazin-1-yl)sulfonylpropanoic acid is sourced from PubChem (CID 61432663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).