N,N-dimethyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase ID: 100396
• Molecular Formular: C14H13F3N2O3S
• Molecular Mass: 346.3248296
• Monoisotopic Mass: 346.05989795
• SMILES: n1cccc(c1Oc1ccc(cc1)S(=O)(=O)N(C)C)C(F)(F)F
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Oc1ncccc1C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O3S/c1-19(2)23(20,21)11-7-5-10(6-8-11)22-13-12(14(15,16)17)4-3-9-18-13/h3-9H,1-2H3
• InChIKey: XGTVEDZJQLCNQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• Synonyms: N,N-Dimethyl-4-{[3-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide; 2-[4-(N,N-Dimethylsulphamoyl)phenoxy]-3-(trifluoromethyl)pyridine

Database IDs

• PubChem SID: 162105337
• PubChem CID: 51342062

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.781535
• LogD (pH = 7.4): 2.7815492
• Log P: 2.7815495
• Molar Refractivity: 78.3804 cm^3
• Polarizability: 29.945496 Å^3
• Polar Surface Area: 59.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant