2-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]propanamide

• ChemBase ID: 231648
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1)Cl
• InChI: InChI=1S/C13H17ClN2O3S/c1-10(14)13(17)15-11-4-6-12(7-5-11)20(18,19)16-8-2-3-9-16/h4-7,10H,2-3,8-9H2,1H3,(H,15,17)
• InChIKey: DSOBGUAOLYUXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]propanamide
• Synonyms: 2-Chloro-N-[4-(pyrrolidine-1-sulfonyl)-phenyl]-propionamide

Database IDs

• MDL Number: MFCD03984455
• PubChem SID: 164287558
• PubChem CID: 3865146

CALCULATED PROPERTIES

• Acid pKa: 12.599678
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7762445
• LogD (pH = 7.4): 1.776242
• Log P: 1.7762446
• Molar Refractivity: 79.6604 cm^3
• Polarizability: 30.863764 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.592

Product Information

• Purity: 95%