N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide

C17H15F5N2O2S — CID 166397627

IUPACN-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide
SMILES[H]N=S(C)(=O)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)C(F)F)cc1
InChIInChI=1S/C17H15F5N2O2S/c1-27(23,26)13-8-4-11(5-9-13)16(25)24-14(15(18)19)10-2-6-12(7-3-10)17(20,21)22/h2-9,14-15,23H,1H3,(H,24,25)
InChIKeyXWSMZNGRXRCHOL-UHFFFAOYSA-N
MW406.38 g/mol
LogP4.48
Rot. Bonds5

About N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide

N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide (PubChem CID 166397627) has the molecular formula C17H15F5N2O2S and a molecular weight of 406.38 g/mol. Its IUPAC name is N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide.

Molecular Properties

Compound NameN-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide
PubChem CID166397627
Molecular FormulaC17H15F5N2O2S
Molecular Weight406.38 g/mol
Exact Mass406.08
IUPAC NameN-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide
SMILES[H]N=S(C)(=O)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)C(F)F)cc1
InChIInChI=1S/C17H15F5N2O2S/c1-27(23,26)13-8-4-11(5-9-13)16(25)24-14(15(18)19)10-2-6-12(7-3-10)17(20,21)22/h2-9,14-15,23H,1H3,(H,24,25)
InChIKeyXWSMZNGRXRCHOL-UHFFFAOYSA-N
XLogP4.48
TPSA70.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.38
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-(hydroxycarbamoyl)phenyl]-2-methylpropyl]-3,5-bis(trifluoromethyl)benzamide
CID 87384322
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-methylsulfonylbenzamide
CID 46828347
methyl 2-[[4-(trifluoromethyl)benzoyl]amino]propanoate
CID 59786000
N-but-3-yn-2-yl-4-(trifluoromethyl)benzamide
CID 114390042
3-hydroxy-2-[[4-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 24707245
tert-butyl N-[2-[[4-(methylsulfonimidoyl)benzoyl]amino]-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 170184562
4-[[[4-(trifluoromethyl)benzoyl]amino]sulfamoyl]benzoic acid
CID 155949885
N-[(2S)-1-aminopropan-2-yl]-4-(trifluoromethyl)benzamide
CID 120506253
4-methylsulfonyl-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]benzamide
CID 52652803
N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]furan-3-carboxamide
CID 37354271
3-(methylsulfamoyl)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 46449027
2-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 114970666

Frequently Asked Questions

What is the IUPAC name of N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide?
The IUPAC name of N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide (CID 166397627) is N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide.
What is the SMILES notation for N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide?
The canonical SMILES for N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide is [H]N=S(C)(=O)c1ccc(C(=O)NC(c2ccc(C(F)(F)F)cc2)C(F)F)cc1.
What is the InChIKey of N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide?
The InChIKey is XWSMZNGRXRCHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F5N2O2S/c1-27(23,26)13-8-4-11(5-9-13)16(25)24-14(15(18)19)10-2-6-12(7-3-10)17(20,21)22/h2-9,14-15,23H,1H3,(H,24,25).
What are the key properties of N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide?
N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide has a molecular weight of 406.38 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethyl]-4-(methylsulfonimidoyl)benzamide is sourced from PubChem (CID 166397627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).