3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide

C23H18F8N2O2S — CID 19844930

IUPAC3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide
SMILESCC(c1cccnc1)N(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H18F8N2O2S/c1-15(17-6-4-10-32-13-17)33(36(34,35)20-9-3-8-19(24)12-20)14-16-5-2-7-18(11-16)21(25,26)22(27,28)23(29,30)31/h2-13,15H,14H2,1H3
InChIKeyBZIFTVYKFHBTFL-UHFFFAOYSA-N
MW538.46 g/mol
LogP6.46
Rot. Bonds8

About 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide

3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide (PubChem CID 19844930) has the molecular formula C23H18F8N2O2S and a molecular weight of 538.46 g/mol. Its IUPAC name is 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide
PubChem CID19844930
Molecular FormulaC23H18F8N2O2S
Molecular Weight538.46 g/mol
Exact Mass538.10
IUPAC Name3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide
SMILESCC(c1cccnc1)N(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H18F8N2O2S/c1-15(17-6-4-10-32-13-17)33(36(34,35)20-9-3-8-19(24)12-20)14-16-5-2-7-18(11-16)21(25,26)22(27,28)23(29,30)31/h2-13,15H,14H2,1H3
InChIKeyBZIFTVYKFHBTFL-UHFFFAOYSA-N
XLogP6.46
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.46
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide (CID 19844930) is 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide is CC(c1cccnc1)N(Cc1cccc(C(F)(F)C(F)(F)C(F)(F)F)c1)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide?
The InChIKey is BZIFTVYKFHBTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F8N2O2S/c1-15(17-6-4-10-32-13-17)33(36(34,35)20-9-3-8-19(24)12-20)14-16-5-2-7-18(11-16)21(25,26)22(27,28)23(29,30)31/h2-13,15H,14H2,1H3.
What are the key properties of 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide?
3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide has a molecular weight of 538.46 g/mol, XLogP of 6.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]-N-(1-pyridin-3-ylethyl)benzenesulfonamide is sourced from PubChem (CID 19844930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).