2-chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)phenyl]acetamide

• ChemBase ID: 229312
• Molecular Formular: C12H14Cl2N2O3S
• Molecular Mass: 337.22216
• Monoisotopic Mass: 336.01021868
• SMILES: S(=O)(=O)(c1cc(NC(=O)CCl)c(cc1)Cl)N1CCCC1
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C12H14Cl2N2O3S/c13-8-12(17)15-11-7-9(3-4-10(11)14)20(18,19)16-5-1-2-6-16/h3-4,7H,1-2,5-6,8H2,(H,15,17)
• InChIKey: QXONNIUCGZWLQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)phenyl]acetamide
• Synonyms: 2-Chloro-N-[2-chloro-5-(pyrrolidine-1-sulfonyl)-phenyl]-acetamide

Database IDs

• MDL Number: MFCD03150774
• PubChem SID: 164285222
• PubChem CID: 3856282

CALCULATED PROPERTIES

• Acid pKa: 11.931096
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8115249
• LogD (pH = 7.4): 1.811513
• Log P: 1.811525
• Molar Refractivity: 79.9713 cm^3
• Polarizability: 30.998154 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 2.016

Product Information

• Purity: 95%