4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide

C16H16F4N2O4S2 — CID 133283979

IUPAC4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)Nc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H16F4N2O4S2/c1-10(11-3-6-13(7-4-11)28(25,26)21-2)22-14-8-5-12(17)9-15(14)27(23,24)16(18,19)20/h3-10,21-22H,1-2H3
InChIKeyNUGOTKBEINATHD-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.20
Rot. Bonds6

About 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide

4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide (PubChem CID 133283979) has the molecular formula C16H16F4N2O4S2 and a molecular weight of 440.44 g/mol. Its IUPAC name is 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide
PubChem CID133283979
Molecular FormulaC16H16F4N2O4S2
Molecular Weight440.44 g/mol
Exact Mass440.05
IUPAC Name4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(C)Nc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C16H16F4N2O4S2/c1-10(11-3-6-13(7-4-11)28(25,26)21-2)22-14-8-5-12(17)9-15(14)27(23,24)16(18,19)20/h3-10,21-22H,1-2H3
InChIKeyNUGOTKBEINATHD-UHFFFAOYSA-N
XLogP3.20
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(1R)-1-(4-fluoro-2-methoxyanilino)ethyl]-N-methylbenzenesulfonamide
CID 97337881
3-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-2-methylpropan-1-ol
CID 62868100
4-fluoro-N-(1-methoxypropan-2-yl)-2-(trifluoromethylsulfonyl)aniline
CID 62891619
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(methylsulfamoyl)benzamide
CID 51537719
5-fluoro-2-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]aniline
CID 43104040
4-[1-(5-fluoro-2-methylanilino)ethyl]benzenesulfonamide
CID 43764060
2-fluoro-N-[1-(4-fluorophenyl)ethyl]-5-methylsulfonylaniline
CID 43717680
N-(2,2-dimethylbutyl)-4-fluoro-2-(trifluoromethylsulfonyl)aniline
CID 103462427
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]-N-(2-methylpropyl)acetamide
CID 133284643
2-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethanol
CID 55129525
N-ethyl-N'-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]propane-1,3-diamine
CID 62893183

Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide?
The IUPAC name of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide (CID 133283979) is 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(C(C)Nc2ccc(F)cc2S(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide?
The InChIKey is NUGOTKBEINATHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N2O4S2/c1-10(11-3-6-13(7-4-11)28(25,26)21-2)22-14-8-5-12(17)9-15(14)27(23,24)16(18,19)20/h3-10,21-22H,1-2H3.
What are the key properties of 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide?
4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide has a molecular weight of 440.44 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-fluoro-2-(trifluoromethylsulfonyl)anilino]ethyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 133283979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).