N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-[2-(hydrazinecarbonyl)phenoxy]acetamide

• ChemBase ID: 230581
• Molecular Formular: C16H15F2N3O3S
• Molecular Mass: 367.3704064
• Monoisotopic Mass: 367.0802188
• SMILES: c1(C(=O)NN)c(OCC(=O)Nc2ccc(SC(F)F)cc2)cccc1
• Canonical SMILES: NNC(=O)c1ccccc1OCC(=O)Nc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C16H15F2N3O3S/c17-16(18)25-11-7-5-10(6-8-11)20-14(22)9-24-13-4-2-1-3-12(13)15(23)21-19/h1-8,16H,9,19H2,(H,20,22)(H,21,23)
• InChIKey: NYEQTYQGDIGAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-[2-(hydrazinecarbonyl)phenoxy]acetamide
• IUPAC Traditional name: N-{4-[(difluoromethyl)sulfanyl]phenyl}-2-[2-(hydrazinecarbonyl)phenoxy]acetamide
• Synonyms: N-(4-Difluoromethylsulfanyl-phenyl)-2-(2-hydrazinocarbonyl-phenoxy)-acetamide

Database IDs

• MDL Number: MFCD03653057
• PubChem SID: 164286491
• PubChem CID: 2375948

CALCULATED PROPERTIES

• Acid pKa: 12.462692
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.969028
• LogD (pH = 7.4): 2.969782
• Log P: 2.9697955
• Molar Refractivity: 93.3823 cm^3
• Polarizability: 34.17111 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 1.984

Product Information

• Purity: 95%