4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid

C11H21N3O5S — CID 60949381

IUPAC4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESCCNC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C11H21N3O5S/c1-2-12-11(17)13-5-7-14(8-6-13)20(18,19)9-3-4-10(15)16/h2-9H2,1H3,(H,12,17)(H,15,16)
InChIKeyJVSHZZQNFKGDHF-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.47
Rot. Bonds6

About 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid

4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid (PubChem CID 60949381) has the molecular formula C11H21N3O5S and a molecular weight of 307.37 g/mol. Its IUPAC name is 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid.

Molecular Properties

Compound Name4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid
PubChem CID60949381
Molecular FormulaC11H21N3O5S
Molecular Weight307.37 g/mol
Exact Mass307.12
IUPAC Name4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid
SMILESCCNC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1
InChIInChI=1S/C11H21N3O5S/c1-2-12-11(17)13-5-7-14(8-6-13)20(18,19)9-3-4-10(15)16/h2-9H2,1H3,(H,12,17)(H,15,16)
InChIKeyJVSHZZQNFKGDHF-UHFFFAOYSA-N
XLogP-0.47
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic 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 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid?
The IUPAC name of 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid (CID 60949381) is 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid.
What is the SMILES notation for 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid?
The canonical SMILES for 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid is CCNC(=O)N1CCN(S(=O)(=O)CCCC(=O)O)CC1.
What is the InChIKey of 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid?
The InChIKey is JVSHZZQNFKGDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S/c1-2-12-11(17)13-5-7-14(8-6-13)20(18,19)9-3-4-10(15)16/h2-9H2,1H3,(H,12,17)(H,15,16).
What are the key properties of 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid?
4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid has a molecular weight of 307.37 g/mol, XLogP of -0.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(ethylcarbamoyl)piperazin-1-yl]sulfonylbutanoic acid is sourced from PubChem (CID 60949381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).