2-[4-(2-oxopyrrolidin-1-yl)benzenesulfonamido]acetic acid

• ChemBase ID: 250492
• Molecular Formular: C12H14N2O5S
• Molecular Mass: 298.31496
• Monoisotopic Mass: 298.06234256
• SMILES: S(=O)(=O)(NCC(=O)O)c1ccc(N2C(=O)CCC2)cc1
• Canonical SMILES: OC(=O)CNS(=O)(=O)c1ccc(cc1)N1CCCC1=O
• InChI: InChI=1S/C12H14N2O5S/c15-11-2-1-7-14(11)9-3-5-10(6-4-9)20(18,19)13-8-12(16)17/h3-6,13H,1-2,7-8H2,(H,16,17)
• InChIKey: OABMUNJMPKMMHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-oxopyrrolidin-1-yl)benzenesulfonamido]acetic acid
• IUPAC Traditional name: 4-(2-oxopyrrolidin-1-yl)benzenesulfonamidoacetic acid
• Synonyms: ({[4-(2-oxopyrrolidin-1-yl)phenyl]sulfonyl}amino)acetic acid

Database IDs

• MDL Number: MFCD07348740
• PubChem SID: 164306402
• PubChem CID: 7131160

CALCULATED PROPERTIES

• Acid pKa: 2.72622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0945752
• LogD (pH = 7.4): -3.8902755
• Log P: -0.39028463
• Molar Refractivity: 70.0714 cm^3
• Polarizability: 27.787685 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130 - 132°C
• Hydrophobicity(logP): 0.823

Product Information

• Purity: 95%