2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 239677
• Molecular Formular: C11H14N2O4S
• Molecular Mass: 270.30486
• Monoisotopic Mass: 270.06742794
• SMILES: S(=O)(=O)(c1cc(C(=O)N)c(cc1)O)N1CCCC1
• Canonical SMILES: NC(=O)c1cc(ccc1O)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C11H14N2O4S/c12-11(15)9-7-8(3-4-10(9)14)18(16,17)13-5-1-2-6-13/h3-4,7,14H,1-2,5-6H2,(H2,12,15)
• InChIKey: YJBKNNLAVRDQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: 2-hydroxy-5-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: 2-hydroxy-5-(pyrrolidin-1-ylsulfonyl)benzamide

Database IDs

• MDL Number: MFCD06357900
• PubChem SID: 164295587
• PubChem CID: 2512751

CALCULATED PROPERTIES

• Acid pKa: 7.060674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6178222
• LogD (pH = 7.4): 0.13455908
• Log P: 0.62950116
• Molar Refractivity: 66.6096 cm^3
• Polarizability: 25.785582 Å^3
• Polar Surface Area: 100.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 248 - 250°C
• Hydrophobicity(logP): 1.506

Product Information

• Purity: 95%