N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide

About N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide

N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide (PubChem CID 142219251) has the molecular formula C22H27F3N2O5S and a molecular weight of 488.53 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide.

Molecular Properties

Compound Name	N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide
PubChem CID	142219251
Molecular Formula	C22H27F3N2O5S
Molecular Weight	488.53 g/mol
Exact Mass	488.16
IUPAC Name	N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide
SMILES	CCS(=O)(=O)N(CCOC)C1=C(C(=O)c2ccc(C(F)(F)F)nc2C)C(=O)C2CCC1CC2
InChI	InChI=1S/C22H27F3N2O5S/c1-4-33(30,31)27(11-12-32-3)19-14-5-7-15(8-6-14)20(28)18(19)21(29)16-9-10-17(22(23,24)25)26-13(16)2/h9-10,14-15H,4-8,11-12H2,1-3H3
InChIKey	ASCGOJAWVXJULL-UHFFFAOYSA-N
XLogP	3.53
TPSA	93.64 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide?

The IUPAC name of N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide (CID 142219251) is N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide.

What is the SMILES notation for N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide?

The canonical SMILES for N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide is CCS(=O)(=O)N(CCOC)C1=C(C(=O)c2ccc(C(F)(F)F)nc2C)C(=O)C2CCC1CC2.

What is the InChIKey of N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide?

The InChIKey is ASCGOJAWVXJULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O5S/c1-4-33(30,31)27(11-12-32-3)19-14-5-7-15(8-6-14)20(28)18(19)21(29)16-9-10-17(22(23,24)25)26-13(16)2/h9-10,14-15H,4-8,11-12H2,1-3H3.

What are the key properties of N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide?

N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide has a molecular weight of 488.53 g/mol, XLogP of 3.53, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-[3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.2]non-2-enyl]ethanesulfonamide is sourced from PubChem (CID 142219251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).