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

C9H18F2N4O3S — CID 77012614

IUPAC2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H18F2N4O3S/c1-2-7(8(12)13-16)14-3-5-15(6-4-14)19(17,18)9(10)11/h7,9,16H,2-6H2,1H3,(H2,12,13)
InChIKeyWRABMYNNFQVURI-UHFFFAOYSA-N
MW300.33 g/mol
LogP-0.32
Rot. Bonds5

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

2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide (PubChem CID 77012614) has the molecular formula C9H18F2N4O3S and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
PubChem CID77012614
Molecular FormulaC9H18F2N4O3S
Molecular Weight300.33 g/mol
Exact Mass300.11
IUPAC Name2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide
SMILESCCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1
InChIInChI=1S/C9H18F2N4O3S/c1-2-7(8(12)13-16)14-3-5-15(6-4-14)19(17,18)9(10)11/h7,9,16H,2-6H2,1H3,(H2,12,13)
InChIKeyWRABMYNNFQVURI-UHFFFAOYSA-N
XLogP-0.32
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 5-0.32
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]propanimidamide
CID 64406162
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]pentanimidamide
CID 64406780
2-[4-(Difluoromethylsulfonyl)piperazin-1-yl]butanimidamide
CID 64407393
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'-hydroxypropanimidamide
CID 77012637
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxy-2-methylpropanimidamide
CID 77012662
1-(difluoromethylsulfonyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041934
2-[4-(4,4,4-Trifluorobutylsulfonyl)piperazin-1-yl]propanimidamide
CID 83047035
N'-hydroxy-2-[4-(4,4,4-trifluorobutylsulfonyl)piperazin-1-yl]ethanimidamide
CID 83047157
N'-hydroxy-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboximidamide
CID 83058246
3,3,3-trifluoro-N'-hydroxy-2-[(4-methylsulfonylpiperazin-1-yl)methyl]propanimidamide
CID 103369412

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide (CID 77012614) is 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide is CCC(C(N)=NO)N1CCN(S(=O)(=O)C(F)F)CC1.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
The InChIKey is WRABMYNNFQVURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N4O3S/c1-2-7(8(12)13-16)14-3-5-15(6-4-14)19(17,18)9(10)11/h7,9,16H,2-6H2,1H3,(H2,12,13).
What are the key properties of 2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide?
2-[4-(difluoromethylsulfonyl)piperazin-1-yl]-N'-hydroxybutanimidamide has a molecular weight of 300.33 g/mol, XLogP of -0.32, 5 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'-hydroxybutanimidamide is sourced from PubChem (CID 77012614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).