3-amino-N-ethyl-N-phenyl-4-(2,2,2-trifluoroethoxy)benzene-1-sulfonamide

• ChemBase ID: 229859
• Molecular Formular: C16H17F3N2O3S
• Molecular Mass: 374.3779896
• Monoisotopic Mass: 374.09119807
• SMILES: S(=O)(=O)(N(c1ccccc1)CC)c1cc(c(OCC(F)(F)F)cc1)N
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)OCC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C16H17F3N2O3S/c1-2-21(12-6-4-3-5-7-12)25(22,23)13-8-9-15(14(20)10-13)24-11-16(17,18)19/h3-10H,2,11,20H2,1H3
• InChIKey: PIMGDVRWTKYSOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-ethyl-N-phenyl-4-(2,2,2-trifluoroethoxy)benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N-ethyl-N-phenyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
• Synonyms: 3-Amino-N-ethyl-N-phenyl-4-(2,2,2-trifluoro-ethoxy)-benzenesulfonamide

Database IDs

• MDL Number: MFCD03477647
• PubChem SID: 164285769
• PubChem CID: 3755376

CALCULATED PROPERTIES

• Acid pKa: 19.837313
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0096703
• LogD (pH = 7.4): 3.0098913
• Log P: 3.0098941
• Molar Refractivity: 89.1492 cm^3
• Polarizability: 33.70205 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.119

Product Information

• Purity: 95%