3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]propanamide

• ChemBase ID: 252735
• Molecular Formular: C11H15ClN2O3S
• Molecular Mass: 290.7664
• Monoisotopic Mass: 290.04919103
• SMILES: S(=O)(=O)(c1ccc(cc1)CCNC(=O)CCCl)N
• Canonical SMILES: ClCCC(=O)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C11H15ClN2O3S/c12-7-5-11(15)14-8-6-9-1-3-10(4-2-9)18(13,16)17/h1-4H,5-8H2,(H,14,15)(H2,13,16,17)
• InChIKey: DUQKZDTUAJHOSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-chloro-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
• Synonyms: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-chloropropanamide

Database IDs

• MDL Number: MFCD11505353
• PubChem SID: 164308645
• PubChem CID: 39869346

CALCULATED PROPERTIES

• Acid pKa: 10.223595
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5869021
• LogD (pH = 7.4): 0.58633226
• Log P: 0.58690935
• Molar Refractivity: 70.3407 cm^3
• Polarizability: 27.927729 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.226

Product Information

• Purity: 95%