4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

C11H13F4NO2S2 — CID 106150602

IUPAC4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H13F4NO2S2/c1-7-5-9(12)6-8(2)10(7)20(17,18)16-3-4-19-11(13,14)15/h5-6,16H,3-4H2,1-2H3
InChIKeySPOWQDUCFYBCPH-UHFFFAOYSA-N
MW331.36 g/mol
LogP2.97
Rot. Bonds5

About 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide

4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (PubChem CID 106150602) has the molecular formula C11H13F4NO2S2 and a molecular weight of 331.36 g/mol. Its IUPAC name is 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
PubChem CID106150602
Molecular FormulaC11H13F4NO2S2
Molecular Weight331.36 g/mol
Exact Mass331.03
IUPAC Name4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCCSC(F)(F)F
InChIInChI=1S/C11H13F4NO2S2/c1-7-5-9(12)6-8(2)10(7)20(17,18)16-3-4-19-11(13,14)15/h5-6,16H,3-4H2,1-2H3
InChIKeySPOWQDUCFYBCPH-UHFFFAOYSA-N
XLogP2.97
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107326821
4-fluoro-2,6-dimethyl-N-octylbenzenesulfonamide
CID 107327354
N-[2-(diethylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326452
N-[2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 107326734
N-[2-(dimethylsulfamoyl)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 106336296
N-(2-tert-butylsulfanylethyl)-4-fluoro-2-methylbenzenesulfonamide
CID 95177267
N-[2-(cyclopropylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328278
N-(2-amino-2-ethylbutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328336
4-(hydroxymethyl)-2,5-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]furan-3-sulfonamide
CID 106433633
2-[(4-fluoro-2,6-dimethylphenyl)sulfonylamino]acetic acid
CID 107326194
5-(aminomethyl)-2-bromo-3-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide
CID 106433714
N-(3,3-dimethyl-2-oxobutyl)-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327684

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide (CID 106150602) is 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NCCSC(F)(F)F.
What is the InChIKey of 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
The InChIKey is SPOWQDUCFYBCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F4NO2S2/c1-7-5-9(12)6-8(2)10(7)20(17,18)16-3-4-19-11(13,14)15/h5-6,16H,3-4H2,1-2H3.
What are the key properties of 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide?
4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide has a molecular weight of 331.36 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2,6-dimethyl-N-[2-(trifluoromethylsulfanyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 106150602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).