N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide

C12H11F8N3O2S — CID 123137150

IUPACN-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
SMILESC/C(=N\C(C)(C(F)(F)F)C(F)(F)F)NNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F8N3O2S/c1-6(21-10(2,11(15,16)17)12(18,19)20)22-23-26(24,25)7-3-4-8(13)9(14)5-7/h3-5,23H,1-2H3,(H,21,22)
InChIKeyBCQJJOFLPMXTBC-UHFFFAOYSA-N
MW413.29 g/mol
LogP3.05
Rot. Bonds4

About N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide

N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide (PubChem CID 123137150) has the molecular formula C12H11F8N3O2S and a molecular weight of 413.29 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
PubChem CID123137150
Molecular FormulaC12H11F8N3O2S
Molecular Weight413.29 g/mol
Exact Mass413.04
IUPAC NameN-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
SMILESC/C(=N\C(C)(C(F)(F)F)C(F)(F)F)NNS(=O)(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C12H11F8N3O2S/c1-6(21-10(2,11(15,16)17)12(18,19)20)22-23-26(24,25)7-3-4-8(13)9(14)5-7/h3-5,23H,1-2H3,(H,21,22)
InChIKeyBCQJJOFLPMXTBC-UHFFFAOYSA-N
XLogP3.05
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.29
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-cyanophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide
CID 123438492
N'-(3,4-difluorophenyl)sulfonylacetohydrazide
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1,2-difluoro-4-(trifluoromethylsulfonyl)benzene
CID 97109516
2-[(3,4-difluorophenyl)sulfonylamino]-2-methylpropanoic acid
CID 61263772
N'-(3,4-difluorophenyl)sulfonyl-5-methylthiophene-2-carbohydrazide
CID 47952038
3,4-difluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 75431301
N'-(3,4-difluorophenyl)sulfonyl-2-(4-ethylphenoxy)acetohydrazide
CID 8614849
N'-(3-chloro-4-fluorophenyl)sulfonylpropanehydrazide
CID 8505477
N'-(2-fluoro-5-methylsulfonylphenyl)sulfonylacetohydrazide
CID 61217431
N-(2,6-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 8500850
N-[2-[(3,4-difluorophenyl)sulfonylamino]ethyl]acetamide
CID 26942986
N-(3,4-difluorophenyl)sulfonyl-2-methylpropanamide
CID 47271271

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
The IUPAC name of N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide (CID 123137150) is N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
The canonical SMILES for N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide is C/C(=N\C(C)(C(F)(F)F)C(F)(F)F)NNS(=O)(=O)c1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
The InChIKey is BCQJJOFLPMXTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F8N3O2S/c1-6(21-10(2,11(15,16)17)12(18,19)20)22-23-26(24,25)7-3-4-8(13)9(14)5-7/h3-5,23H,1-2H3,(H,21,22).
What are the key properties of N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide?
N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide has a molecular weight of 413.29 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)sulfonylamino]-N'-(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl)ethanimidamide is sourced from PubChem (CID 123137150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).