N,N-dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide

• ChemBase ID: 100404
• Molecular Formular: C14H13F3N2O3S
• Molecular Mass: 346.3248296
• Monoisotopic Mass: 346.05989795
• SMILES: n1cc(ccc1Oc1ccc(cc1)S(=O)(=O)N(C)C)C(F)(F)F
• Canonical SMILES: CN(S(=O)(=O)c1ccc(cc1)Oc1ccc(cn1)C(F)(F)F)C
• InChI: InChI=1S/C14H13F3N2O3S/c1-19(2)23(20,21)12-6-4-11(5-7-12)22-13-8-3-10(9-18-13)14(15,16)17/h3-9H,1-2H3
• InChIKey: XRDOEMCHXQFLOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzene-1-sulfonamide
• IUPAC Traditional name: N,N-dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulfonamide
• Synonyms: 2-[4-(N,N-Dimethylsulphamoyl)phenoxy]-5-(trifluoromethyl)pyridine; N,N-Dimethyl-4-{[5-(trifluoromethyl)pyridin-2-yl]oxy}benzenesulphonamide

Database IDs

• PubChem SID: 162105329
• PubChem CID: 51342064

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7815413
• LogD (pH = 7.4): 2.7815495
• Log P: 2.7815495
• Molar Refractivity: 78.3804 cm^3
• Polarizability: 29.945053 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