5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid

• ChemBase ID: 231739
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(c1cc(c(N2CCCC2)cc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)c1cc(ccc1N1CCCC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C13H18N2O4S/c1-14(2)20(18,19)10-5-6-12(11(9-10)13(16)17)15-7-3-4-8-15/h5-6,9H,3-4,7-8H2,1-2H3,(H,16,17)
• InChIKey: DNSUUQZBMYTPIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• IUPAC Traditional name: 5-(dimethylsulfamoyl)-2-(pyrrolidin-1-yl)benzoic acid
• Synonyms: 5-Dimethylsulfamoyl-2-pyrrolidin-1-yl-benzoic acid

Database IDs

• MDL Number: MFCD03980947
• PubChem SID: 164287649
• PubChem CID: 2437275

CALCULATED PROPERTIES

• Acid pKa: 4.1623993
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.15737382
• LogD (pH = 7.4): -1.8613598
• Log P: 1.198053
• Molar Refractivity: 77.2351 cm^3
• Polarizability: 29.461576 Å^3
• Polar Surface Area: 77.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.305

Product Information

• Purity: 95%