3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid

C8H14F2N2O4S — CID 43522261

IUPAC3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H14F2N2O4S/c9-8(10)17(15,16)12-5-3-11(4-6-12)2-1-7(13)14/h8H,1-6H2,(H,13,14)
InChIKeyDNNZQNAXQNAIHW-UHFFFAOYSA-N
MW272.27 g/mol
LogP-0.37
Rot. Bonds5

About 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid

3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid (PubChem CID 43522261) has the molecular formula C8H14F2N2O4S and a molecular weight of 272.27 g/mol. Its IUPAC name is 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
PubChem CID43522261
Molecular FormulaC8H14F2N2O4S
Molecular Weight272.27 g/mol
Exact Mass272.06
IUPAC Name3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid
SMILESO=C(O)CCN1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H14F2N2O4S/c9-8(10)17(15,16)12-5-3-11(4-6-12)2-1-7(13)14/h8H,1-6H2,(H,13,14)
InChIKeyDNNZQNAXQNAIHW-UHFFFAOYSA-N
XLogP-0.37
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-(difluoromethylsulfonyl)piperazin-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-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid (CID 43522261) is 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid is O=C(O)CCN1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
The InChIKey is DNNZQNAXQNAIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O4S/c9-8(10)17(15,16)12-5-3-11(4-6-12)2-1-7(13)14/h8H,1-6H2,(H,13,14).
What are the key properties of 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid?
3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid has a molecular weight of 272.27 g/mol, XLogP of -0.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethylsulfonyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 43522261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).