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

• ChemBase ID: 252651
• Molecular Formular: C14H17ClN2O5S
• Molecular Mass: 360.81318
• Monoisotopic Mass: 360.05467033
• SMILES: S(=O)(=O)(c1cc(C(=O)N2C(C(=O)O)CCC2)c(cc1)Cl)N(C)C
• Canonical SMILES: OC(=O)C1CCCN1C(=O)c1cc(ccc1Cl)S(=O)(=O)N(C)C
• InChI: InChI=1S/C14H17ClN2O5S/c1-16(2)23(21,22)9-5-6-11(15)10(8-9)13(18)17-7-3-4-12(17)14(19)20/h5-6,8,12H,3-4,7H2,1-2H3,(H,19,20)
• InChIKey: UREUMSFJBUGFOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444464
• PubChem SID: 164308561
• PubChem CID: 16227359

CALCULATED PROPERTIES

• Acid pKa: 2.7955906
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.6203462
• LogD (pH = 7.4): -2.4699886
• Log P: 1.0244029
• Molar Refractivity: 85.0568 cm^3
• Polarizability: 33.20928 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.233

Product Information

• Purity: 95%