3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide

C6H13F2N3O3S — CID 76987880

IUPAC3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)S(=O)(=O)C(F)F
InChIInChI=1S/C6H13F2N3O3S/c1-4(3-5(9)10-12)11(2)15(13,14)6(7)8/h4,6,12H,3H2,1-2H3,(H2,9,10)
InChIKeyWIJKXLDZAHITTA-UHFFFAOYSA-N
MW245.25 g/mol
LogP-0.00
Rot. Bonds5

About 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide

3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide (PubChem CID 76987880) has the molecular formula C6H13F2N3O3S and a molecular weight of 245.25 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
PubChem CID76987880
Molecular FormulaC6H13F2N3O3S
Molecular Weight245.25 g/mol
Exact Mass245.06
IUPAC Name3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide
SMILESCC(CC(N)=NO)N(C)S(=O)(=O)C(F)F
InChIInChI=1S/C6H13F2N3O3S/c1-4(3-5(9)10-12)11(2)15(13,14)6(7)8/h4,6,12H,3H2,1-2H3,(H2,9,10)
InChIKeyWIJKXLDZAHITTA-UHFFFAOYSA-N
XLogP-0.00
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 5-0.00
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[diethylsulfamoyl(methyl)amino]-N'-hydroxybutanimidamide
CID 76987881
N'-hydroxy-3-[methyl(methylsulfamoyl)amino]butanimidamide
CID 104978448
N'-hydroxy-3-[methyl(3-methylbutylsulfonyl)amino]butanimidamide
CID 77008656
N'-hydroxy-3-[methyl-(2-methylpiperidin-1-yl)sulfonylamino]butanimidamide
CID 76987819
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methyl-2-methylsulfonylacetamide
CID 77015069
3-[(4-bromo-2-fluorophenyl)sulfonyl-methylamino]-N'-hydroxybutanimidamide
CID 116529743
N'-hydroxy-3-[(4-methoxyphenyl)sulfonyl-methylamino]butanimidamide
CID 76987843
N-(4-amino-4-hydroxyiminobutan-2-yl)-N,2-dimethylpropanamide
CID 76987705
N'-hydroxy-3-[methyl(1H-pyrazol-5-ylsulfonyl)amino]butanimidamide
CID 102693863
N'-hydroxy-3-[methyl-(1,3,5-trimethylpyrazol-4-yl)sulfonylamino]butanimidamide
CID 76987710
N'-hydroxy-3-[pentyl(propan-2-yl)amino]butanimidamide
CID 76911929
N-(4-amino-4-hydroxyiminobutan-2-yl)-N-methylcyclopentanecarboxamide
CID 76987598

Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
The IUPAC name of 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide (CID 76987880) is 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
The canonical SMILES for 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide is CC(CC(N)=NO)N(C)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
The InChIKey is WIJKXLDZAHITTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13F2N3O3S/c1-4(3-5(9)10-12)11(2)15(13,14)6(7)8/h4,6,12H,3H2,1-2H3,(H2,9,10).
What are the key properties of 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide?
3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide has a molecular weight of 245.25 g/mol, XLogP of -0.00, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(methyl)amino]-N'-hydroxybutanimidamide is sourced from PubChem (CID 76987880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).