2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

• ChemBase ID: 154188
• Molecular Formular: C16H16F3NO2S
• Molecular Mass: 343.3639496
• Monoisotopic Mass: 343.08538442
• SMILES: Cc1cc(c(c(c1)C)S(=O)(=O)Nc1cccc(c1)C(F)(F)F)C
• Canonical SMILES: Cc1cc(C)c(c(c1)C)S(=O)(=O)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3NO2S/c1-10-7-11(2)15(12(3)8-10)23(21,22)20-14-6-4-5-13(9-14)16(17,18)19/h4-9,20H,1-3H3
• InChIKey: ZIIUUSVHCHPIQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide
• IUPAC Traditional name: 2,4,6-trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
• Synonyms: N-(3-Trifluoromethylphenyl)-2,4,6-trimethylbenzenesulfonamide; m-3M3FBS; m-3M3FBS; 2,4,6-Trimethyl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide; 2,4,6-Trimethyl-N-(3-trifluoromethyl-phenyl)-benzenesulfonamide

Database IDs

• CAS Number: 200933-14-8
• MDL Number: MFCD00095824
• PubChem SID: 162248327
• PubChem CID: 761523

CALCULATED PROPERTIES

• Acid pKa: 8.128172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.878119
• LogD (pH = 7.4): 4.813739
• Log P: 4.8790236
• Molar Refractivity: 83.9875 cm^3
• Polarizability: 31.562683 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: >20 mg/mL
• Apperance: white powder
• Melting Point: 114-114.8 °C(lit.); 114-118°C; 88 - 90°C
• Hydrophobicity(logP): 5.303

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: >97% (HPLC); 95%; 97%
• Empirical Formula (Hill Notation): C16H16F3NO2S

DETAILS

Sigma Aldrich - T5699

Biochem/physiol Actions
First known direct activator of phospholipase C (activates β2, β3, γ1, γ2, δ1 isoforms).