4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide

C11H22F3N3O2S — CID 83068022

IUPAC4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCN1CCNCC1
InChIInChI=1S/C11H22F3N3O2S/c12-11(13,14)3-1-10-20(18,19)16-4-2-7-17-8-5-15-6-9-17/h15-16H,1-10H2
InChIKeyYORLLTPYCYSALM-UHFFFAOYSA-N
MW317.38 g/mol
LogP0.54
Rot. Bonds8

About 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide

4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide (PubChem CID 83068022) has the molecular formula C11H22F3N3O2S and a molecular weight of 317.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide
PubChem CID83068022
Molecular FormulaC11H22F3N3O2S
Molecular Weight317.38 g/mol
Exact Mass317.14
IUPAC Name4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCCCN1CCNCC1
InChIInChI=1S/C11H22F3N3O2S/c12-11(13,14)3-1-10-20(18,19)16-4-2-7-17-8-5-15-6-9-17/h15-16H,1-10H2
InChIKeyYORLLTPYCYSALM-UHFFFAOYSA-N
XLogP0.54
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide;dihydrochloride
CID 119994508
N-(2-piperazin-1-ylethyl)butane-1-sulfonamide;dihydrochloride
CID 119966256
methyl 3-(3-piperazin-1-ylpropylsulfamoyl)propanoate
CID 61458394
2-piperidin-4-yl-N-(3-pyrrolidin-1-ylpropyl)ethanesulfonamide
CID 62992029
3-(1,3-dioxoisoindol-2-yl)-N-(3-piperazin-1-ylpropyl)propane-1-sulfonamide
CID 120706456
2-ethyl-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide;dihydrochloride
CID 119994700
3-chloro-N-(4,4,4-trifluorobutyl)propane-1-sulfonamide
CID 115521751
N-(3-piperazin-1-ylpropyl)cyclopropanesulfonamide;dihydrochloride
CID 119994489
4,4,4-trifluoro-N-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]butane-1-sulfonamide
CID 107488158
N-(4-aminopentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106125756
N-(4-chloropentyl)-4,4,4-trifluorobutane-1-sulfonamide
CID 106135566
4-(cyclopropylamino)-N-(4,4,4-trifluorobutyl)butane-1-sulfonamide
CID 115522833

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide?
The IUPAC name of 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide (CID 83068022) is 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide.
What is the SMILES notation for 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide?
The canonical SMILES for 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCCCN1CCNCC1.
What is the InChIKey of 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide?
The InChIKey is YORLLTPYCYSALM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F3N3O2S/c12-11(13,14)3-1-10-20(18,19)16-4-2-7-17-8-5-15-6-9-17/h15-16H,1-10H2.
What are the key properties of 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide?
4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide has a molecular weight of 317.38 g/mol, XLogP of 0.54, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-(3-piperazin-1-ylpropyl)butane-1-sulfonamide is sourced from PubChem (CID 83068022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).