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

C18H19F3N2O3S2 — CID 2801234

IUPAC2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H19F3N2O3S2/c1-17(2,16(24)22-10-11-27-14-6-4-3-5-7-14)28(25,26)15-9-8-13(12-23-15)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,22,24)
InChIKeyYLTOJXXUZUPYQF-UHFFFAOYSA-N
MW432.49 g/mol
LogP3.56
Rot. Bonds7

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

2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (PubChem CID 2801234) has the molecular formula C18H19F3N2O3S2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.

Molecular Properties

Compound Name2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
PubChem CID2801234
Molecular FormulaC18H19F3N2O3S2
Molecular Weight432.49 g/mol
Exact Mass432.08
IUPAC Name2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide
SMILESCC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C18H19F3N2O3S2/c1-17(2,16(24)22-10-11-27-14-6-4-3-5-7-14)28(25,26)15-9-8-13(12-23-15)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,22,24)
InChIKeyYLTOJXXUZUPYQF-UHFFFAOYSA-N
XLogP3.56
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The IUPAC name of 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide (CID 2801234) is 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide.
What is the SMILES notation for 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The canonical SMILES for 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is CC(C)(C(=O)NCCSc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
The InChIKey is YLTOJXXUZUPYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O3S2/c1-17(2,16(24)22-10-11-27-14-6-4-3-5-7-14)28(25,26)15-9-8-13(12-23-15)18(19,20)21/h3-9,12H,10-11H2,1-2H3,(H,22,24).
What are the key properties of 2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide?
2-methyl-N-(2-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide has a molecular weight of 432.49 g/mol, XLogP of 3.56, 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-phenylsulfanylethyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfonyl]propanamide is sourced from PubChem (CID 2801234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).