3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide

C8H17F2N3O3S — CID 76917180

IUPAC3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)S(=O)(=O)C(F)F
InChIInChI=1S/C8H17F2N3O3S/c1-6(2)5-13(4-3-7(11)12-14)17(15,16)8(9)10/h6,8,14H,3-5H2,1-2H3,(H2,11,12)
InChIKeyPHUOJKPYTHRSJS-UHFFFAOYSA-N
MW273.30 g/mol
LogP0.63
Rot. Bonds7

About 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide

3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide (PubChem CID 76917180) has the molecular formula C8H17F2N3O3S and a molecular weight of 273.30 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
PubChem CID76917180
Molecular FormulaC8H17F2N3O3S
Molecular Weight273.30 g/mol
Exact Mass273.10
IUPAC Name3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide
SMILESCC(C)CN(CCC(N)=NO)S(=O)(=O)C(F)F
InChIInChI=1S/C8H17F2N3O3S/c1-6(2)5-13(4-3-7(11)12-14)17(15,16)8(9)10/h6,8,14H,3-5H2,1-2H3,(H2,11,12)
InChIKeyPHUOJKPYTHRSJS-UHFFFAOYSA-N
XLogP0.63
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide (CID 76917180) is 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide is CC(C)CN(CCC(N)=NO)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is PHUOJKPYTHRSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17F2N3O3S/c1-6(2)5-13(4-3-7(11)12-14)17(15,16)8(9)10/h6,8,14H,3-5H2,1-2H3,(H2,11,12).
What are the key properties of 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide?
3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 273.30 g/mol, XLogP of 0.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(2-methylpropyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76917180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).