3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide

C13H7ClF5N3O2S — CID 125116865

IUPAC3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide
SMILESNC(=NS(=O)(=O)c1c(F)cccc1F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7ClF5N3O2S/c14-7-4-6(13(17,18)19)5-21-10(7)12(20)22-25(23,24)11-8(15)2-1-3-9(11)16/h1-5H,(H2,20,22)
InChIKeyNDIZUKLOTNAQQX-UHFFFAOYSA-N
MW399.73 g/mol
LogP3.13
Rot. Bonds3

About 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide

3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide (PubChem CID 125116865) has the molecular formula C13H7ClF5N3O2S and a molecular weight of 399.73 g/mol. Its IUPAC name is 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide.

Molecular Properties

Compound Name3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide
PubChem CID125116865
Molecular FormulaC13H7ClF5N3O2S
Molecular Weight399.73 g/mol
Exact Mass398.99
IUPAC Name3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide
SMILESNC(=NS(=O)(=O)c1c(F)cccc1F)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C13H7ClF5N3O2S/c14-7-4-6(13(17,18)19)5-21-10(7)12(20)22-25(23,24)11-8(15)2-1-3-9(11)16/h1-5H,(H2,20,22)
InChIKeyNDIZUKLOTNAQQX-UHFFFAOYSA-N
XLogP3.13
TPSA85.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.73
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,2,2-trifluoroethanone
CID 137346954
N-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-2,6-difluorobenzenesulfonamide
CID 35405703
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-oxoacetic acid
CID 139035182
3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide
CID 66545196
N-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(2,4-dichlorophenyl)methylidene]hydroxylamine
CID 3743948
[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-(4-nitrophenyl)methylidene]hydrazine
CID 1483166
3-fluoro-5-(trifluoromethyl)pyridine-2-carboxamide;formic acid
CID 67467045
(2R)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,6-dichlorophenyl)acetamide
CID 1473781
3-chloro-2-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]ethenyl]-5-(trifluoromethyl)pyridine
CID 53396566
2-chloro-N'-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]methyl]benzenecarboximidamide
CID 87950496
N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[(2-fluorophenyl)methyl]benzenesulfonamide
CID 141280156
3-chloro-N-[3-chloro-2-[[3-chloro-5-(trifluoromethyl)pyridine-2-carbonyl]amino]-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 2779745

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide?
The IUPAC name of 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide (CID 125116865) is 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide.
What is the SMILES notation for 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide?
The canonical SMILES for 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide is NC(=NS(=O)(=O)c1c(F)cccc1F)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide?
The InChIKey is NDIZUKLOTNAQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF5N3O2S/c14-7-4-6(13(17,18)19)5-21-10(7)12(20)22-25(23,24)11-8(15)2-1-3-9(11)16/h1-5H,(H2,20,22).
What are the key properties of 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide?
3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide has a molecular weight of 399.73 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N'-(2,6-difluorophenyl)sulfonyl-5-(trifluoromethyl)pyridine-2-carboximidamide is sourced from PubChem (CID 125116865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).