2-chloro-N-[4-(ethanesulfonyl)phenyl]propanamide

• ChemBase ID: 72354
• Molecular Formular: C11H13ClN2O4S
• Molecular Mass: 304.74992
• Monoisotopic Mass: 304.02845559
• SMILES: S(=O)(=O)(NC(=O)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: CC(=O)NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cl)C
• InChI: InChI=1S/C11H13ClN2O4S/c1-7(12)11(16)13-9-3-5-10(6-4-9)19(17,18)14-8(2)15/h3-7H,1-2H3,(H,13,16)(H,14,15)
• InChIKey: BCNYBSWVMALRQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(ethanesulfonyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(ethanesulfonyl)phenyl]propanamide
• Synonyms: N-{4-[(Acetylamino)sulfonyl]-phenyl}-2-chloropropanamide

Database IDs

• PubChem SID: 162104126
• PubChem CID: 71299982

CALCULATED PROPERTIES

• Acid pKa: 4.2812076
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.12792793
• LogD (pH = 7.4): -0.028685747
• Log P: 0.9117033
• Molar Refractivity: 71.8919 cm^3
• Polarizability: 28.06396 Å^3
• Polar Surface Area: 92.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT