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

• ChemBase ID: 252730
• Molecular Formular: C13H17ClN2O3S
• Molecular Mass: 316.80368
• Monoisotopic Mass: 316.06484109
• SMILES: S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)CCCl)cc1
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H17ClN2O3S/c14-8-7-13(17)15-11-3-5-12(6-4-11)20(18,19)16-9-1-2-10-16/h3-6H,1-2,7-10H2,(H,15,17)
• InChIKey: PANCLZZPEVUWRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[4-(pyrrolidine-1-sulfonyl)phenyl]propanamide
• Synonyms: 3-chloro-N-[4-(pyrrolidin-1-ylsulfonyl)phenyl]propanamide

Database IDs

• MDL Number: MFCD08079208
• PubChem SID: 164308640
• PubChem CID: 17070617

CALCULATED PROPERTIES

• Acid pKa: 13.283625
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.444493
• LogD (pH = 7.4): 1.4444926
• Log P: 1.444493
• Molar Refractivity: 79.8659 cm^3
• Polarizability: 30.860403 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.042

Product Information

• Purity: 95%