3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

C12H17F2N3O3S — CID 76911538

IUPAC3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CCC(N)=NO)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2N3O3S/c1-8(2)17(6-5-12(15)16-18)21(19,20)11-7-9(13)3-4-10(11)14/h3-4,7-8,18H,5-6H2,1-2H3,(H2,15,16)
InChIKeyGLUKBWVMMPBYOI-UHFFFAOYSA-N
MW321.35 g/mol
LogP1.50
Rot. Bonds6

About 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide

3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (PubChem CID 76911538) has the molecular formula C12H17F2N3O3S and a molecular weight of 321.35 g/mol. Its IUPAC name is 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.

Molecular Properties

Compound Name3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
PubChem CID76911538
Molecular FormulaC12H17F2N3O3S
Molecular Weight321.35 g/mol
Exact Mass321.10
IUPAC Name3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
SMILESCC(C)N(CCC(N)=NO)S(=O)(=O)c1cc(F)ccc1F
InChIInChI=1S/C12H17F2N3O3S/c1-8(2)17(6-5-12(15)16-18)21(19,20)11-7-9(13)3-4-10(11)14/h3-4,7-8,18H,5-6H2,1-2H3,(H2,15,16)
InChIKeyGLUKBWVMMPBYOI-UHFFFAOYSA-N
XLogP1.50
TPSA95.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 51.50
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-[(5-fluoro-2-methylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911520
3-[(2,4-dimethylphenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 76911591
N'-hydroxy-3-[(2-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 77077386
3-[(2,5-difluorophenyl)sulfonylamino]-N'-hydroxybutanimidamide
CID 76934796
3-[(2-chloro-5-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 105400146
N'-hydroxy-3-[(4-methylphenyl)sulfonyl-propan-2-ylamino]propanimidamide
CID 76911536
3-[(5-fluoro-2-methylphenyl)methyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 105371839
N-benzyl-2,5-difluoro-N-propan-2-ylbenzenesulfonamide
CID 60516930
3-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide
CID 54996481
N'-hydroxy-3-[propan-2-yl(pyridin-3-ylsulfonyl)amino]propanimidamide
CID 54996530
3-[(4-bromo-2-fluorophenyl)sulfonyl-propan-2-ylamino]propanethioamide
CID 116527549
3-[(3-fluorophenyl)sulfonyl-(2-methylpropyl)amino]-N'-hydroxypropanimidamide
CID 76917370

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The IUPAC name of 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide (CID 76911538) is 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide.
What is the SMILES notation for 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The canonical SMILES for 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is CC(C)N(CCC(N)=NO)S(=O)(=O)c1cc(F)ccc1F.
What is the InChIKey of 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
The InChIKey is GLUKBWVMMPBYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3O3S/c1-8(2)17(6-5-12(15)16-18)21(19,20)11-7-9(13)3-4-10(11)14/h3-4,7-8,18H,5-6H2,1-2H3,(H2,15,16).
What are the key properties of 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide?
3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide has a molecular weight of 321.35 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluorophenyl)sulfonyl-propan-2-ylamino]-N'-hydroxypropanimidamide is sourced from PubChem (CID 76911538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).