2-chloro-N-[2-chloro-5-(piperidine-1-sulfonyl)phenyl]propanamide

• ChemBase ID: 231781
• Molecular Formular: C14H18Cl2N2O3S
• Molecular Mass: 365.27532
• Monoisotopic Mass: 364.04151881
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)c(cc1)Cl)N1CCCCC1
• Canonical SMILES: O=C(C(Cl)C)Nc1cc(ccc1Cl)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C14H18Cl2N2O3S/c1-10(15)14(19)17-13-9-11(5-6-12(13)16)22(20,21)18-7-3-2-4-8-18/h5-6,9-10H,2-4,7-8H2,1H3,(H,17,19)
• InChIKey: LICNTNAKLWEGRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(piperidine-1-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(piperidine-1-sulfonyl)phenyl]propanamide
• Synonyms: 2-Chloro-N-[2-chloro-5-(piperidine-1-sulfonyl)-phenyl]-propionamide

Database IDs

• MDL Number: MFCD03987987
• PubChem SID: 164287691
• PubChem CID: 4998375

CALCULATED PROPERTIES

• Acid pKa: 11.841602
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8248577
• LogD (pH = 7.4): 2.824843
• Log P: 2.824858
• Molar Refractivity: 89.0662 cm^3
• Polarizability: 34.64313 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Hydrophobicity(logP): 3.104

Product Information

• Purity: 95%