4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide

C9H20FN3O2S — CID 130440604

IUPAC4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide
SMILESCCC(C)N1CCN(S(=O)(=O)NCF)CC1
InChIInChI=1S/C9H20FN3O2S/c1-3-9(2)12-4-6-13(7-5-12)16(14,15)11-8-10/h9,11H,3-8H2,1-2H3
InChIKeyUQLDMCRGEZKLHF-UHFFFAOYSA-N
MW253.34 g/mol
LogP0.16
Rot. Bonds5

About 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide

4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide (PubChem CID 130440604) has the molecular formula C9H20FN3O2S and a molecular weight of 253.34 g/mol. Its IUPAC name is 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide.

Molecular Properties

Compound Name4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide
PubChem CID130440604
Molecular FormulaC9H20FN3O2S
Molecular Weight253.34 g/mol
Exact Mass253.13
IUPAC Name4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide
SMILESCCC(C)N1CCN(S(=O)(=O)NCF)CC1
InChIInChI=1S/C9H20FN3O2S/c1-3-9(2)12-4-6-13(7-5-12)16(14,15)11-8-10/h9,11H,3-8H2,1-2H3
InChIKeyUQLDMCRGEZKLHF-UHFFFAOYSA-N
XLogP0.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide 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-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide?
The IUPAC name of 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide (CID 130440604) is 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide.
What is the SMILES notation for 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide?
The canonical SMILES for 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide is CCC(C)N1CCN(S(=O)(=O)NCF)CC1.
What is the InChIKey of 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide?
The InChIKey is UQLDMCRGEZKLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FN3O2S/c1-3-9(2)12-4-6-13(7-5-12)16(14,15)11-8-10/h9,11H,3-8H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide?
4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide has a molecular weight of 253.34 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-(fluoromethyl)piperazine-1-sulfonamide is sourced from PubChem (CID 130440604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).