N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide

C21H25F3N2O5S — CID 11294441

IUPACN-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(CCOC)C1=C(C(=O)c2ccc(C(F)(F)F)nc2C)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H25F3N2O5S/c1-4-32(29,30)26(9-10-31-3)18-13-5-6-14(11-13)19(27)17(18)20(28)15-7-8-16(21(22,23)24)25-12(15)2/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyWHKVGAVRJXNDCO-KGLIPLIRSA-N
MW474.50 g/mol
LogP3.14
Rot. Bonds8

About N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide

N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide (PubChem CID 11294441) has the molecular formula C21H25F3N2O5S and a molecular weight of 474.50 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide
PubChem CID11294441
Molecular FormulaC21H25F3N2O5S
Molecular Weight474.50 g/mol
Exact Mass474.14
IUPAC NameN-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide
SMILESCCS(=O)(=O)N(CCOC)C1=C(C(=O)c2ccc(C(F)(F)F)nc2C)C(=O)[C@H]2CC[C@@H]1C2
InChIInChI=1S/C21H25F3N2O5S/c1-4-32(29,30)26(9-10-31-3)18-13-5-6-14(11-13)19(27)17(18)20(28)15-7-8-16(21(22,23)24)25-12(15)2/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m1/s1
InChIKeyWHKVGAVRJXNDCO-KGLIPLIRSA-N
XLogP3.14
TPSA93.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide?
The IUPAC name of N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide (CID 11294441) is N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide.
What is the SMILES notation for N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide?
The canonical SMILES for N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide is CCS(=O)(=O)N(CCOC)C1=C(C(=O)c2ccc(C(F)(F)F)nc2C)C(=O)[C@H]2CC[C@@H]1C2.
What is the InChIKey of N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide?
The InChIKey is WHKVGAVRJXNDCO-KGLIPLIRSA-N. The full InChI is InChI=1S/C21H25F3N2O5S/c1-4-32(29,30)26(9-10-31-3)18-13-5-6-14(11-13)19(27)17(18)20(28)15-7-8-16(21(22,23)24)25-12(15)2/h7-8,13-14H,4-6,9-11H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide?
N-(2-methoxyethyl)-N-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide has a molecular weight of 474.50 g/mol, XLogP of 3.14, 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-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]-4-oxo-2-bicyclo[3.2.1]oct-2-enyl]ethanesulfonamide is sourced from PubChem (CID 11294441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).