1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid

• ChemBase ID: 57787
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(c1ccc(N2C(=O)CC(C2)C(=O)O)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)N1CC(CC1=O)C(=O)O)CC
• InChI: InChI=1S/C15H20N2O5S/c1-3-16(4-2)23(21,22)13-7-5-12(6-8-13)17-10-11(15(19)20)9-14(17)18/h5-8,11H,3-4,9-10H2,1-2H3,(H,19,20)
• InChIKey: XNCZUJCDBHKBLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• IUPAC Traditional name: 1-[4-(diethylsulfamoyl)phenyl]-5-oxopyrrolidine-3-carboxylic acid
• Synonyms: 1-{4-[(Diethylamino)sulfonyl]phenyl}-5-oxopyrrolidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06366765
• PubChem SID: 162062550
• PubChem CID: 4961623

CALCULATED PROPERTIES

• Acid pKa: 3.1455638
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8805811
• LogD (pH = 7.4): -3.006861
• Log P: 0.447676
• Molar Refractivity: 84.4666 cm^3
• Polarizability: 33.25761 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 2.224

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%