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

C7H15F2N3O4S — CID 76994123

IUPAC3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
SMILESCOCCN(CCC(N)=NO)S(=O)(=O)C(F)F
InChIInChI=1S/C7H15F2N3O4S/c1-16-5-4-12(3-2-6(10)11-13)17(14,15)7(8)9/h7,13H,2-5H2,1H3,(H2,10,11)
InChIKeyWBKBZJGHQIYOAB-UHFFFAOYSA-N
MW275.28 g/mol
LogP-0.38
Rot. Bonds8

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

3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide (PubChem CID 76994123) has the molecular formula C7H15F2N3O4S and a molecular weight of 275.28 g/mol. Its IUPAC name is 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
PubChem CID76994123
Molecular FormulaC7H15F2N3O4S
Molecular Weight275.28 g/mol
Exact Mass275.08
IUPAC Name3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide
SMILESCOCCN(CCC(N)=NO)S(=O)(=O)C(F)F
InChIInChI=1S/C7H15F2N3O4S/c1-16-5-4-12(3-2-6(10)11-13)17(14,15)7(8)9/h7,13H,2-5H2,1H3,(H2,10,11)
InChIKeyWBKBZJGHQIYOAB-UHFFFAOYSA-N
XLogP-0.38
TPSA105.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.28
LogP ≤ 5-0.38
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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Frequently Asked Questions

What is the IUPAC name of 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide (CID 76994123) is 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide is COCCN(CCC(N)=NO)S(=O)(=O)C(F)F.
What is the InChIKey of 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
The InChIKey is WBKBZJGHQIYOAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2N3O4S/c1-16-5-4-12(3-2-6(10)11-13)17(14,15)7(8)9/h7,13H,2-5H2,1H3,(H2,10,11).
What are the key properties of 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide?
3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide has a molecular weight of 275.28 g/mol, XLogP of -0.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoromethylsulfonyl(2-methoxyethyl)amino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76994123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).