N-[4-(pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide

• ChemBase ID: 244739
• Molecular Formular: C13H16N2O3S
• Molecular Mass: 280.34274
• Monoisotopic Mass: 280.08816338
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C=C)cc1
• Canonical SMILES: C=CC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H16N2O3S/c1-2-13(16)14-11-5-7-12(8-6-11)19(17,18)15-9-3-4-10-15/h2,5-8H,1,3-4,9-10H2,(H,14,16)
• InChIKey: YWRDIVXHYHFOLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide
• IUPAC Traditional name: N-[4-(pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide
• Synonyms: N-[4-(pyrrolidine-1-sulfonyl)phenyl]prop-2-enamide

Database IDs

• MDL Number: MFCD12487908
• PubChem SID: 164300649
• PubChem CID: 43405474

CALCULATED PROPERTIES

• Acid pKa: 13.73162
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4264295
• LogD (pH = 7.4): 1.4264294
• Log P: 1.4264295
• Molar Refractivity: 75.061 cm^3
• Polarizability: 28.741228 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.705

Product Information

• Purity: 95%