N-(2-hydroxyethyl)-3-(pyrrolidine-1-sulfonyl)benzamide

• ChemBase ID: 229996
• Molecular Formular: C13H18N2O4S
• Molecular Mass: 298.35802
• Monoisotopic Mass: 298.09872807
• SMILES: S(=O)(=O)(N1CCCC1)c1cc(C(=O)NCCO)ccc1
• Canonical SMILES: OCCNC(=O)c1cccc(c1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H18N2O4S/c16-9-6-14-13(17)11-4-3-5-12(10-11)20(18,19)15-7-1-2-8-15/h3-5,10,16H,1-2,6-9H2,(H,14,17)
• InChIKey: HQFPPYVICJBYPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-(pyrrolidine-1-sulfonyl)benzamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-(pyrrolidine-1-sulfonyl)benzamide
• Synonyms: N-(2-Hydroxy-ethyl)-3-(pyrrolidine-1-sulfonyl)-benzamide

Database IDs

• MDL Number: MFCD03147245
• PubChem SID: 164285906
• PubChem CID: 2426180

CALCULATED PROPERTIES

• Acid pKa: 13.969604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.1833596
• LogD (pH = 7.4): -0.18335958
• Log P: -0.18335947
• Molar Refractivity: 75.8177 cm^3
• Polarizability: 29.449844 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 65 - 68°C
• Hydrophobicity(logP): 0.489

Product Information

• Purity: 95%