1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide

C23H17F3N2O2S — CID 6479586

IUPAC1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide
SMILESCc1ccc2nc(/C=C/c3cccc4cc(NS(=O)(=O)C(F)(F)F)ccc34)ccc2c1
InChIInChI=1S/C23H17F3N2O2S/c1-15-5-12-22-18(13-15)7-9-19(27-22)8-6-16-3-2-4-17-14-20(10-11-21(16)17)28-31(29,30)23(24,25)26/h2-14,28H,1H3/b8-6+
InChIKeyFIDJZFZEZZSPRA-SOFGYWHQSA-N
MW442.46 g/mol
LogP6.13
Rot. Bonds4

About 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide

1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide (PubChem CID 6479586) has the molecular formula C23H17F3N2O2S and a molecular weight of 442.46 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide
PubChem CID6479586
Molecular FormulaC23H17F3N2O2S
Molecular Weight442.46 g/mol
Exact Mass442.10
IUPAC Name1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide
SMILESCc1ccc2nc(/C=C/c3cccc4cc(NS(=O)(=O)C(F)(F)F)ccc34)ccc2c1
InChIInChI=1S/C23H17F3N2O2S/c1-15-5-12-22-18(13-15)7-9-19(27-22)8-6-16-3-2-4-17-14-20(10-11-21(16)17)28-31(29,30)23(24,25)26/h2-14,28H,1H3/b8-6+
InChIKeyFIDJZFZEZZSPRA-SOFGYWHQSA-N
XLogP6.13
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.46
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide (CID 6479586) is 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide is Cc1ccc2nc(/C=C/c3cccc4cc(NS(=O)(=O)C(F)(F)F)ccc34)ccc2c1.
What is the InChIKey of 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide?
The InChIKey is FIDJZFZEZZSPRA-SOFGYWHQSA-N. The full InChI is InChI=1S/C23H17F3N2O2S/c1-15-5-12-22-18(13-15)7-9-19(27-22)8-6-16-3-2-4-17-14-20(10-11-21(16)17)28-31(29,30)23(24,25)26/h2-14,28H,1H3/b8-6+.
What are the key properties of 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide?
1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide has a molecular weight of 442.46 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-[5-[(E)-2-(6-methylquinolin-2-yl)ethenyl]naphthalen-2-yl]methanesulfonamide is sourced from PubChem (CID 6479586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).