2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide

C16H22F3NO3S2 — CID 146788870

IUPAC2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCC(C)c1ccc(CCCCSCC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO3S2/c1-12(2)14-8-6-13(7-9-14)5-3-4-10-24-11-15(21)20-25(22,23)16(17,18)19/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyRVKQQFWZFCKYSQ-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.83
Rot. Bonds9

About 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide

2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide (PubChem CID 146788870) has the molecular formula C16H22F3NO3S2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide.

Molecular Properties

Compound Name2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide
PubChem CID146788870
Molecular FormulaC16H22F3NO3S2
Molecular Weight397.48 g/mol
Exact Mass397.10
IUPAC Name2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide
SMILESCC(C)c1ccc(CCCCSCC(=O)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H22F3NO3S2/c1-12(2)14-8-6-13(7-9-14)5-3-4-10-24-11-15(21)20-25(22,23)16(17,18)19/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21)
InChIKeyRVKQQFWZFCKYSQ-UHFFFAOYSA-N
XLogP3.83
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Phenylbutylsulfonyl)acetamide
CID 479453
2-(5-Phenylpentylsulfonyl)acetamide
CID 479454
2-(6-Phenylhexylsulfonyl)acetamide
CID 479455
2-((Di-p-tolylmethyl)sulfinyl)acetamide
CID 76329085
2-((Bis(4-(trifluoromethyl)phenyl)methyl)sulfinyl)acetamide
CID 76329086
2-[[2-(4-Methylphenyl)phenyl]methylsulfinyl]acetamide
CID 11543799
2-methylsulfanyl-N-(2-phenylethylsulfonyl)propanamide
CID 72023568
2-[[2-(Trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 47206613
N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396822
2-(8-Phenyloctylsulfonyl)acetamide
CID 177645041
2-(10-Phenyldecylsulfonyl)acetamide
CID 177665946
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfonylacetamide
CID 94091505

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide?
The IUPAC name of 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide (CID 146788870) is 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide.
What is the SMILES notation for 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide?
The canonical SMILES for 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide is CC(C)c1ccc(CCCCSCC(=O)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide?
The InChIKey is RVKQQFWZFCKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO3S2/c1-12(2)14-8-6-13(7-9-14)5-3-4-10-24-11-15(21)20-25(22,23)16(17,18)19/h6-9,12H,3-5,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide?
2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide has a molecular weight of 397.48 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide is sourced from PubChem (CID 146788870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).