N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide

C9H18F3N5O3S — CID 104978469

IUPACN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide
SMILESCC(C(N)=NO)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H18F3N5O3S/c1-7(8(13)15-18)16-2-4-17(5-3-16)21(19,20)14-6-9(10,11)12/h7,14,18H,2-6H2,1H3,(H2,13,15)
InChIKeyIJWNQWUCTPOFLF-UHFFFAOYSA-N
MW333.34 g/mol
LogP-0.86
Rot. Bonds5

About N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide

N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide (PubChem CID 104978469) has the molecular formula C9H18F3N5O3S and a molecular weight of 333.34 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide
PubChem CID104978469
Molecular FormulaC9H18F3N5O3S
Molecular Weight333.34 g/mol
Exact Mass333.11
IUPAC NameN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide
SMILESCC(C(N)=NO)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1
InChIInChI=1S/C9H18F3N5O3S/c1-7(8(13)15-18)16-2-4-17(5-3-16)21(19,20)14-6-9(10,11)12/h7,14,18H,2-6H2,1H3,(H2,13,15)
InChIKeyIJWNQWUCTPOFLF-UHFFFAOYSA-N
XLogP-0.86
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-hydroxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanimidamide
CID 76979189
N'-hydroxy-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanimidamide
CID 76979190
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 77012158
2-[4-(2,2-difluoroethyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012508
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypentanimidamide
CID 77012599
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
CID 77012614
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 77012637
N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]propanimidamide
CID 77047224
N'-hydroxy-2-[4-(3,3,3-trifluoropropyl)piperazin-1-yl]butanimidamide
CID 77047225
N'-hydroxy-3-[propan-2-yl(2,2,2-trifluoroethylsulfamoyl)amino]propanimidamide
CID 104978369
N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide
CID 104978462
N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoylamino)piperidin-1-yl]ethanimidamide
CID 104978492

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide (CID 104978469) is N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide is CC(C(N)=NO)N1CCN(S(=O)(=O)NCC(F)(F)F)CC1.
What is the InChIKey of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
The InChIKey is IJWNQWUCTPOFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F3N5O3S/c1-7(8(13)15-18)16-2-4-17(5-3-16)21(19,20)14-6-9(10,11)12/h7,14,18H,2-6H2,1H3,(H2,13,15).
What are the key properties of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide?
N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide has a molecular weight of 333.34 g/mol, XLogP of -0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]propanimidamide is sourced from PubChem (CID 104978469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).