N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide

C17H24F3NO2S — CID 162396822

IUPACN-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](=O)(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C17H24F3NO2S/c1-15(2,3)14(22)21-24(23,16(4,5)6)11-12-7-9-13(10-8-12)17(18,19)20/h7-10H,11H2,1-6H3/t24-/m1/s1
InChIKeyIWMVUFPLDOQCMG-XMMPIXPASA-N
MW363.45 g/mol
LogP5.04
Rot. Bonds2

About N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide

N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide (PubChem CID 162396822) has the molecular formula C17H24F3NO2S and a molecular weight of 363.45 g/mol. Its IUPAC name is N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide
PubChem CID162396822
Molecular FormulaC17H24F3NO2S
Molecular Weight363.45 g/mol
Exact Mass363.15
IUPAC NameN-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](=O)(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C17H24F3NO2S/c1-15(2,3)14(22)21-24(23,16(4,5)6)11-12-7-9-13(10-8-12)17(18,19)20/h7-10H,11H2,1-6H3/t24-/m1/s1
InChIKeyIWMVUFPLDOQCMG-XMMPIXPASA-N
XLogP5.04
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.45
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-((Bis(4-(trifluoromethyl)phenyl)methyl)sulfinyl)acetamide
CID 76329086
S-Benzyl-S-methyl-N-(trifluoroacetyl)sulfimine
CID 87171874
N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396842
N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396870
2-[(4-Methylphenyl)-[4-(trifluoromethyl)phenyl]methyl]sulfinylacetamide
CID 134391759
2-[4-(4-propan-2-ylphenyl)butylsulfanyl]-N-(trifluoromethylsulfonyl)acetamide
CID 146788870
(2S)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 40167811
(2R)-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 40167812
2-[[3-(Trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961418
2-[1-(2,6-Difluorophenyl)ethylsulfonyl]propanamide
CID 47418393
N,N-diethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 52602268
N,N-dimethyl-2-[[4-(trifluoromethyl)phenyl]methylsulfonyl]acetamide
CID 52602271

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide (CID 162396822) is N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N=[S@@](=O)(Cc1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The InChIKey is IWMVUFPLDOQCMG-XMMPIXPASA-N. The full InChI is InChI=1S/C17H24F3NO2S/c1-15(2,3)14(22)21-24(23,16(4,5)6)11-12-7-9-13(10-8-12)17(18,19)20/h7-10H,11H2,1-6H3/t24-/m1/s1.
What are the key properties of N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide?
N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide has a molecular weight of 363.45 g/mol, XLogP of 5.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-λ6-sulfanylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 162396822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).