2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide

C11H21F3N4O2S — CID 83047035

IUPAC2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4O2S/c1-9(10(15)16)17-4-6-18(7-5-17)21(19,20)8-2-3-11(12,13)14/h9H,2-8H2,1H3,(H3,15,16)
InChIKeyXYVUFHZLOOOGDG-UHFFFAOYSA-N
MW330.38 g/mol
LogP0.60
Rot. Bonds6

About 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide

2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide (PubChem CID 83047035) has the molecular formula C11H21F3N4O2S and a molecular weight of 330.38 g/mol. Its IUPAC name is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
PubChem CID83047035
Molecular FormulaC11H21F3N4O2S
Molecular Weight330.38 g/mol
Exact Mass330.13
IUPAC Name2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
SMILES[H]/N=C(\N)C(C)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H21F3N4O2S/c1-9(10(15)16)17-4-6-18(7-5-17)21(19,20)8-2-3-11(12,13)14/h9H,2-8H2,1H3,(H3,15,16)
InChIKeyXYVUFHZLOOOGDG-UHFFFAOYSA-N
XLogP0.60
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]-2-methylpropanimidamide
CID 64406077
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]propanimidamide
CID 64406162
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]pentanimidamide
CID 64406780
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]butanimidamide
CID 64407393
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 77012614
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012637
N'-hydroxy-2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide
CID 83047157
2-[4-(4,4,4-Trifluorobutylsulfonylamino)piperidin-1-yl]ethanimidamide
CID 83047914
2-[Ethyl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83057954
2-[Propan-2-yl(4,4,4-trifluorobutylsulfonyl)amino]ethanimidamide
CID 83058548
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide
CID 83058675
2-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]propanimidamide
CID 83058822

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide?
The IUPAC name of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide (CID 83047035) is 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide is [H]/N=C(\N)C(C)N1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide?
The InChIKey is XYVUFHZLOOOGDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F3N4O2S/c1-9(10(15)16)17-4-6-18(7-5-17)21(19,20)8-2-3-11(12,13)14/h9H,2-8H2,1H3,(H3,15,16).
What are the key properties of 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide?
2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide has a molecular weight of 330.38 g/mol, XLogP of 0.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 83047035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).