4-amino-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1-sulfonamide

• ChemBase ID: 253496
• Molecular Formular: C11H9F3N4O2S
• Molecular Mass: 318.2749696
• Monoisotopic Mass: 318.03983121
• SMILES: S(=O)(=O)(Nc1nc(C(F)(F)F)ccn1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)S(=O)(=O)Nc1nccc(n1)C(F)(F)F
• InChI: InChI=1S/C11H9F3N4O2S/c12-11(13,14)9-5-6-16-10(17-9)18-21(19,20)8-3-1-7(15)2-4-8/h1-6H,15H2,(H,16,17,18)
• InChIKey: JLBITKQKSSHPPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzenesulfonamide
• Synonyms: 4-amino-N-[4-(trifluoromethyl)pyrimidin-2-yl]benzenesulfonamide

Database IDs

• CAS Number: 14288-91-6
• MDL Number: MFCD01222394
• PubChem SID: 164309406
• PubChem CID: 2341956

CALCULATED PROPERTIES

• Acid pKa: 6.9699574
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6380386
• LogD (pH = 7.4): 1.1999865
• Log P: 1.6509596
• Molar Refractivity: 69.8026 cm^3
• Polarizability: 25.91077 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.045

Product Information

• Purity: 95%