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

C8H16F3N5O3S — CID 104978462

IUPACN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide
SMILESNC(CN1CCN(S(=O)(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C8H16F3N5O3S/c9-8(10,11)6-13-20(18,19)16-3-1-15(2-4-16)5-7(12)14-17/h13,17H,1-6H2,(H2,12,14)
InChIKeyOMXSOVLWCONGFN-UHFFFAOYSA-N
MW319.31 g/mol
LogP-1.25
Rot. Bonds5

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

N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide (PubChem CID 104978462) has the molecular formula C8H16F3N5O3S and a molecular weight of 319.31 g/mol. Its IUPAC name is N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide.

Molecular Properties

Compound NameN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide
PubChem CID104978462
Molecular FormulaC8H16F3N5O3S
Molecular Weight319.31 g/mol
Exact Mass319.09
IUPAC NameN'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide
SMILESNC(CN1CCN(S(=O)(=O)NCC(F)(F)F)CC1)=NO
InChIInChI=1S/C8H16F3N5O3S/c9-8(10,11)6-13-20(18,19)16-3-1-15(2-4-16)5-7(12)14-17/h13,17H,1-6H2,(H2,12,14)
InChIKeyOMXSOVLWCONGFN-UHFFFAOYSA-N
XLogP-1.25
TPSA111.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 5-1.25
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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Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide?
The IUPAC name of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide (CID 104978462) is N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide.
What is the SMILES notation for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide?
The canonical SMILES for N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide is NC(CN1CCN(S(=O)(=O)NCC(F)(F)F)CC1)=NO.
What is the InChIKey of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide?
The InChIKey is OMXSOVLWCONGFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F3N5O3S/c9-8(10,11)6-13-20(18,19)16-3-1-15(2-4-16)5-7(12)14-17/h13,17H,1-6H2,(H2,12,14).
What are the key properties of N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide?
N'-hydroxy-2-[4-(2,2,2-trifluoroethylsulfamoyl)piperazin-1-yl]ethanimidamide has a molecular weight of 319.31 g/mol, XLogP of -1.25, 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]ethanimidamide is sourced from PubChem (CID 104978462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).