2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide

C19H18F6N2O3S2 — CID 88544963

IUPAC2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H18F6N2O3S2/c1-17(2,32(29,30)15-8-7-12(11-27-15)18(20,21)22)16(28)26-9-10-31-14-6-4-3-5-13(14)19(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)
InChIKeyLUNHBUGYRUFQHM-UHFFFAOYSA-N
MW500.49 g/mol
LogP4.58
Rot. Bonds7

About 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide

2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (PubChem CID 88544963) has the molecular formula C19H18F6N2O3S2 and a molecular weight of 500.49 g/mol. Its IUPAC name is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
PubChem CID88544963
Molecular FormulaC19H18F6N2O3S2
Molecular Weight500.49 g/mol
Exact Mass500.07
IUPAC Name2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C19H18F6N2O3S2/c1-17(2,32(29,30)15-8-7-12(11-27-15)18(20,21)22)16(28)26-9-10-31-14-6-4-3-5-13(14)19(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28)
InChIKeyLUNHBUGYRUFQHM-UHFFFAOYSA-N
XLogP4.58
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-{2-[(2-chlorophenyl)sulfanyl]ethyl}-2-methyl-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfonyl}propanamide
CID 57388872
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N-(3-phenylpropyl)acetamide
CID 2342408
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
4-phenyl-N-[2-[5-(trifluoromethyl)pyridin-2-yl]sulfonylethyl]benzamide
CID 45104340
3-(phenylthio)-N-(3-pyridinylmethyl)propanamide
CID 756072
N-(4-methylphenyl)-3-(2-pyridinylsulfanyl)propanamide
CID 851336
N-(3-methylphenyl)-3-(2-pyridinylsulfanyl)propanamide
CID 851339
2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)-N-(2-pyridin-2-ylsulfanylethyl)acetamide
CID 2240402
N~2~-(2-methylphenyl)-N~2~-(phenylsulfonyl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]glycinamide
CID 2266421
2-[4-methyl(methylsulfonyl)anilino]-N-[2-(2-pyridinylsulfanyl)ethyl]acetamide
CID 2267370
N-Pyridin-3-ylmethyl-2-p-tolylsulfanyl-propionamide
CID 2947603
N-(3-fluoro-4-methylphenyl)-2-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)sulfanyl]acetamide
CID 7779669

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The IUPAC name of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (CID 88544963) is 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.
What is the SMILES notation for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The canonical SMILES for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is CC(C)(C(=O)NCCSc1ccccc1C(F)(F)F)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The InChIKey is LUNHBUGYRUFQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O3S2/c1-17(2,32(29,30)15-8-7-12(11-27-15)18(20,21)22)16(28)26-9-10-31-14-6-4-3-5-13(14)19(23,24)25/h3-8,11H,9-10H2,1-2H3,(H,26,28).
What are the key properties of 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide has a molecular weight of 500.49 g/mol, XLogP of 4.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[2-[2-(trifluoromethyl)phenyl]sulfanylethyl]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is sourced from PubChem (CID 88544963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).