2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide

C8H16F2N4O3S — CID 77012637

IUPAC2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H16F2N4O3S/c1-6(7(11)12-15)13-2-4-14(5-3-13)18(16,17)8(9)10/h6,8,15H,2-5H2,1H3,(H2,11,12)
InChIKeyJIJPHNBKMAHIDJ-UHFFFAOYSA-N
MW286.30 g/mol
LogP-0.71
Rot. Bonds4

About 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide (PubChem CID 77012637) has the molecular formula C8H16F2N4O3S and a molecular weight of 286.30 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
PubChem CID77012637
Molecular FormulaC8H16F2N4O3S
Molecular Weight286.30 g/mol
Exact Mass286.09
IUPAC Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide
SMILESCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C8H16F2N4O3S/c1-6(7(11)12-15)13-2-4-14(5-3-13)18(16,17)8(9)10/h6,8,15H,2-5H2,1H3,(H2,11,12)
InChIKeyJIJPHNBKMAHIDJ-UHFFFAOYSA-N
XLogP-0.71
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 5-0.71
H-Bond Donors ≤ 52
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

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxyethanimidamide
CID 55203302
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'-hydroxyethanimidamide
CID 76174885
2-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxypropanimidamide
CID 76928343
2-[4-(difluoromethylsulfonylamino)piperidin-1-yl]-N'-hydroxyethanimidamide
CID 77002498
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'-hydroxy-2-methylpropanimidamide
CID 77012662
2-[difluoromethylsulfonyl(propan-2-yl)amino]-N'-hydroxyethanimidamide
CID 77038202
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
CID 83047035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide (CID 77012637) is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide is CC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
The InChIKey is JIJPHNBKMAHIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2N4O3S/c1-6(7(11)12-15)13-2-4-14(5-3-13)18(16,17)8(9)10/h6,8,15H,2-5H2,1H3,(H2,11,12).
What are the key properties of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide?
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide has a molecular weight of 286.30 g/mol, XLogP of -0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxypropanimidamide is sourced from PubChem (CID 77012637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).