2-bromo-N-{2-[(4-chloro-2-nitrophenyl)sulfanyl]phenyl}propanamide

• ChemBase ID: 81484
• Molecular Formular: C15H12BrClN2O3S
• Molecular Mass: 415.68938
• Monoisotopic Mass: 413.94405293
• SMILES: [N+](=O)(c1cc(ccc1Sc1ccccc1NC(=O)C(Br)C)Cl)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])Sc1ccccc1NC(=O)C(Br)C
• InChI: InChI=1S/C15H12BrClN2O3S/c1-9(16)15(20)18-11-4-2-3-5-13(11)23-14-7-6-10(17)8-12(14)19(21)22/h2-9H,1H3,(H,18,20)
• InChIKey: ICIXXVHIHXCABC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00830059
• PubChem SID: 162068603
• PubChem CID: 2777381

CALCULATED PROPERTIES

• Acid pKa: 12.493805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.2353377
• LogD (pH = 7.4): 5.2353344
• Log P: 5.2353377
• Molar Refractivity: 97.9652 cm^3
• Polarizability: 36.24849 Å^3
• Polar Surface Area: 74.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false