3-bromo-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}phenyl)propanamide

• ChemBase ID: 95861
• Molecular Formular: C16H12BrF3N2O3S
• Molecular Mass: 449.2422896
• Monoisotopic Mass: 447.97040991
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccccc1NC(=O)CCBr)C(F)(F)F)[O-]
• Canonical SMILES: BrCCC(=O)Nc1ccccc1Sc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C16H12BrF3N2O3S/c17-8-7-15(23)21-11-3-1-2-4-13(11)26-14-6-5-10(16(18,19)20)9-12(14)22(24)25/h1-6,9H,7-8H2,(H,21,23)
• InChIKey: PTNPPQGTHMEINO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}phenyl)propanamide
• IUPAC Traditional name: 3-bromo-N-(2-{[2-nitro-4-(trifluoromethyl)phenyl]sulfanyl}phenyl)propanamide
• Synonyms: N1-(2-{[2-nitro-4-(trifluoromethyl)phenyl]thio}phenyl)-3-bromopropanamide

Database IDs

• MDL Number: MFCD00122573
• PubChem SID: 162082510
• PubChem CID: 2780536

CALCULATED PROPERTIES

• Acid pKa: 12.979628
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.17739
• LogD (pH = 7.4): 5.177389
• Log P: 5.17739
• Molar Refractivity: 99.3396 cm^3
• Polarizability: 35.662647 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false