3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide

C4H9F2N3O3S — CID 76953246

IUPAC3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNS(=O)(=O)C(F)F)=NO
InChIInChI=1S/C4H9F2N3O3S/c5-4(6)13(11,12)8-2-1-3(7)9-10/h4,8,10H,1-2H2,(H2,7,9)
InChIKeyUQBIALJWVXUNER-UHFFFAOYSA-N
MW217.20 g/mol
LogP-0.74
Rot. Bonds5

About 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide

3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide (PubChem CID 76953246) has the molecular formula C4H9F2N3O3S and a molecular weight of 217.20 g/mol. Its IUPAC name is 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide
PubChem CID76953246
Molecular FormulaC4H9F2N3O3S
Molecular Weight217.20 g/mol
Exact Mass217.03
IUPAC Name3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide
SMILESNC(CCNS(=O)(=O)C(F)F)=NO
InChIInChI=1S/C4H9F2N3O3S/c5-4(6)13(11,12)8-2-1-3(7)9-10/h4,8,10H,1-2H2,(H2,7,9)
InChIKeyUQBIALJWVXUNER-UHFFFAOYSA-N
XLogP-0.74
TPSA104.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.20
LogP ≤ 5-0.74
H-Bond Donors ≤ 53
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-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide?
The IUPAC name of 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide (CID 76953246) is 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide?
The canonical SMILES for 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide is NC(CCNS(=O)(=O)C(F)F)=NO.
What is the InChIKey of 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide?
The InChIKey is UQBIALJWVXUNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9F2N3O3S/c5-4(6)13(11,12)8-2-1-3(7)9-10/h4,8,10H,1-2H2,(H2,7,9).
What are the key properties of 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide?
3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide has a molecular weight of 217.20 g/mol, XLogP of -0.74, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethylsulfonylamino)-N'-hydroxypropanimidamide is sourced from PubChem (CID 76953246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).