N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide

C15H15F9N2O3S — CID 126764027

IUPACN-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide
SMILESCCC(CC)c1cccc(C(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C15H15F9N2O3S/c1-3-8(4-2)9-6-5-7-10(25-9)11(27)26-30(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4H2,1-2H3,(H,26,27)
InChIKeySOFIQBCVGCXAIT-UHFFFAOYSA-N
MW474.35 g/mol
LogP4.47
Rot. Bonds8

About N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide

N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide (PubChem CID 126764027) has the molecular formula C15H15F9N2O3S and a molecular weight of 474.35 g/mol. Its IUPAC name is N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide
PubChem CID126764027
Molecular FormulaC15H15F9N2O3S
Molecular Weight474.35 g/mol
Exact Mass474.07
IUPAC NameN-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide
SMILESCCC(CC)c1cccc(C(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1
InChIInChI=1S/C15H15F9N2O3S/c1-3-8(4-2)9-6-5-7-10(25-9)11(27)26-30(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4H2,1-2H3,(H,26,27)
InChIKeySOFIQBCVGCXAIT-UHFFFAOYSA-N
XLogP4.47
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.35
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide?
The IUPAC name of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide (CID 126764027) is N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide.
What is the SMILES notation for N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide?
The canonical SMILES for N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide is CCC(CC)c1cccc(C(=O)NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n1.
What is the InChIKey of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide?
The InChIKey is SOFIQBCVGCXAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F9N2O3S/c1-3-8(4-2)9-6-5-7-10(25-9)11(27)26-30(28,29)15(23,24)13(18,19)12(16,17)14(20,21)22/h5-8H,3-4H2,1-2H3,(H,26,27).
What are the key properties of N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide?
N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide has a molecular weight of 474.35 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-6-pentan-3-ylpyridine-2-carboxamide is sourced from PubChem (CID 126764027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).