1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]piperidine-2-carboxylic acid

• ChemBase ID: 252650
• Molecular Formular: C15H19ClN2O5S
• Molecular Mass: 374.83976
• Monoisotopic Mass: 374.0703204
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C(=O)O)CCCC2)c(cc1)Cl)N(C)C
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C15H19ClN2O5S/c1-17(2)24(22,23)10-6-7-12(16)11(9-10)14(19)18-8-4-3-5-13(18)15(20)21/h6-7,9,13H,3-5,8H2,1-2H3,(H,20,21)
• InChIKey: OSIXJWWBLJKRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-[2-chloro-5-(dimethylsulfamoyl)benzoyl]piperidine-2-carboxylic acid
• Synonyms: 1-{2-chloro-5-[(dimethylamino)sulfonyl]benzoyl}piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444463
• PubChem SID: 164308560
• PubChem CID: 16227358

CALCULATED PROPERTIES

• Acid pKa: 2.8951118
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0882276
• LogD (pH = 7.4): -2.0168295
• Log P: 1.4689715
• Molar Refractivity: 89.6578 cm^3
• Polarizability: 35.028503 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.792

Product Information

• Purity: 95%