3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid

C11H15BrN2O4S2 — CID 43397231

IUPAC3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O4S2/c12-9-1-2-11(19-9)20(17,18)14-7-5-13(6-8-14)4-3-10(15)16/h1-2H,3-8H2,(H,15,16)
InChIKeyQLNYFQPZRXBJEE-UHFFFAOYSA-N
MW383.29 g/mol
LogP1.29
Rot. Bonds5

About 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid

3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid (PubChem CID 43397231) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
PubChem CID43397231
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1
InChIInChI=1S/C11H15BrN2O4S2/c12-9-1-2-11(19-9)20(17,18)14-7-5-13(6-8-14)4-3-10(15)16/h1-2H,3-8H2,(H,15,16)
InChIKeyQLNYFQPZRXBJEE-UHFFFAOYSA-N
XLogP1.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid (CID 43397231) is 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)c2ccc(Br)s2)CC1.
What is the InChIKey of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
The InChIKey is QLNYFQPZRXBJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c12-9-1-2-11(19-9)20(17,18)14-7-5-13(6-8-14)4-3-10(15)16/h1-2H,3-8H2,(H,15,16).
What are the key properties of 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid?
3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid has a molecular weight of 383.29 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-bromothiophen-2-yl)sulfonylpiperazin-1-yl]propanoic acid is sourced from PubChem (CID 43397231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).