2-chloro-N-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]acetamide hydrochloride

• ChemBase ID: 229366
• Molecular Formular: C16H23Cl2N3O4S
• Molecular Mass: 424.34252
• Monoisotopic Mass: 423.07863259
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCCC2)cc1)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1N1CCCC1)S(=O)(=O)N1CCOCC1.Cl
• InChI: InChI=1S/C16H22ClN3O4S.ClH/c17-12-16(21)18-14-11-13(3-4-15(14)19-5-1-2-6-19)25(22,23)20-7-9-24-10-8-20;/h3-4,11H,1-2,5-10,12H2,(H,18,21);1H
• InChIKey: SNNWKNMTVQEMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[5-(morpholine-4-sulfonyl)-2-(pyrrolidin-1-yl)phenyl]acetamide hydrochloride
• Synonyms: 2-chloro-N-[5-(morpholin-4-ylsulfonyl)-2-pyrrolidin-1-ylphenyl]acetamide hydrochloride

Database IDs

• MDL Number: MFCD08447133
• PubChem SID: 164285276
• PubChem CID: 20847877

CALCULATED PROPERTIES

• Acid pKa: 12.641534
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0969911
• LogD (pH = 7.4): 1.097021
• Log P: 1.0970237
• Molar Refractivity: 98.6696 cm^3
• Polarizability: 37.53444 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.265

Product Information

• Purity: 95%
• Salt Data: HCl