N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

C16H23F2NO2S — CID 162396870

IUPACN-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](=O)(Cc1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C16H23F2NO2S/c1-15(2,3)14(20)19-22(21,16(4,5)6)10-11-7-12(17)9-13(18)8-11/h7-9H,10H2,1-6H3/t22-/m1/s1
InChIKeyBIWWQJVANPZUHS-JOCHJYFZSA-N
MW331.43 g/mol
LogP4.30
Rot. Bonds2

About N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide

N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (PubChem CID 162396870) has the molecular formula C16H23F2NO2S and a molecular weight of 331.43 g/mol. Its IUPAC name is N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
PubChem CID162396870
Molecular FormulaC16H23F2NO2S
Molecular Weight331.43 g/mol
Exact Mass331.14
IUPAC NameN-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)N=[S@@](=O)(Cc1cc(F)cc(F)c1)C(C)(C)C
InChIInChI=1S/C16H23F2NO2S/c1-15(2,3)14(20)19-22(21,16(4,5)6)10-11-7-12(17)9-13(18)8-11/h7-9H,10H2,1-6H3/t22-/m1/s1
InChIKeyBIWWQJVANPZUHS-JOCHJYFZSA-N
XLogP4.30
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.43
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-Fluorophenyl)methylsulfonyl]acetamide
CID 45892024
(+/-)-2-(Bis(4-fluorophenyl)methylsulfinyl)-N,N-dimethylacetamide
CID 53321412
4-[(3,4-difluorophenyl)methylsulfinyl]-N,N-dimethylbutanamide
CID 75380070
S-Benzyl-S-methyl-N-(trifluoroacetyl)sulfimine
CID 87171874
N-[tert-butyl-oxo-[[4-(trifluoromethyl)phenyl]methyl]-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396822
N-[tert-butyl-oxo-[(2,3,4,5,6-pentafluorophenyl)methyl]-lambda6-sulfanylidene]-2,2-dimethylpropanamide
CID 162396842
2-[(1S)-1-(4-fluorophenyl)ethyl]sulfonylacetamide
CID 94091505
3-[Bis(4-fluorophenyl)methylsulfinyl]propanamide
CID 123444371
2-[(6-Fluorocyclohexa-1,5-dien-1-yl)-(2-fluorophenyl)methyl]sulfinylacetamide
CID 146499309
3-[(2-Fluorophenyl)methylsulfonyl]propanamide
CID 45828921
2-[(4-fluorophenyl)methylsulfanyl]-N-methylsulfonylacetamide
CID 45829224
2-[(3-Fluorophenyl)methylsulfonyl]propanamide
CID 47206767

Frequently Asked Questions

What is the IUPAC name of N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The IUPAC name of N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide (CID 162396870) is N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The canonical SMILES for N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is CC(C)(C)C(=O)N=[S@@](=O)(Cc1cc(F)cc(F)c1)C(C)(C)C.
What is the InChIKey of N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
The InChIKey is BIWWQJVANPZUHS-JOCHJYFZSA-N. The full InChI is InChI=1S/C16H23F2NO2S/c1-15(2,3)14(20)19-22(21,16(4,5)6)10-11-7-12(17)9-13(18)8-11/h7-9H,10H2,1-6H3/t22-/m1/s1.
What are the key properties of N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide?
N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide has a molecular weight of 331.43 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[tert-butyl-[(3,5-difluorophenyl)methyl]-oxo-λ6-sulfanylidene]-2,2-dimethylpropanamide is sourced from PubChem (CID 162396870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).