N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride

C11H21ClF3N3O2S — CID 120778571

IUPACN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride
SMILESC=CCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C11H20F3N3O2S.ClH/c1-2-3-8-20(18,19)16-9-10(11(12,13)14)17-6-4-15-5-7-17;/h2,10,15-16H,1,3-9H2;1H
InChIKeyXXYAGGKGMHUTIG-UHFFFAOYSA-N
MW351.82 g/mol
LogP0.74
Rot. Bonds7

About N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride

N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride (PubChem CID 120778571) has the molecular formula C11H21ClF3N3O2S and a molecular weight of 351.82 g/mol. Its IUPAC name is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride.

Molecular Properties

Compound NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride
PubChem CID120778571
Molecular FormulaC11H21ClF3N3O2S
Molecular Weight351.82 g/mol
Exact Mass351.10
IUPAC NameN-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride
SMILESC=CCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl
InChIInChI=1S/C11H20F3N3O2S.ClH/c1-2-3-8-20(18,19)16-9-10(11(12,13)14)17-6-4-15-5-7-17;/h2,10,15-16H,1,3-9H2;1H
InChIKeyXXYAGGKGMHUTIG-UHFFFAOYSA-N
XLogP0.74
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.82
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride?
The IUPAC name of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride (CID 120778571) is N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride.
What is the SMILES notation for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride?
The canonical SMILES for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride is C=CCCS(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.Cl.
What is the InChIKey of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride?
The InChIKey is XXYAGGKGMHUTIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F3N3O2S.ClH/c1-2-3-8-20(18,19)16-9-10(11(12,13)14)17-6-4-15-5-7-17;/h2,10,15-16H,1,3-9H2;1H.
What are the key properties of N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride?
N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride has a molecular weight of 351.82 g/mol, XLogP of 0.74, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)but-3-ene-1-sulfonamide;hydrochloride is sourced from PubChem (CID 120778571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).