2-chloro-N-{4-[(propan-2-yl)sulfamoyl]phenyl}propanamide

• ChemBase ID: 239099
• Molecular Formular: C12H17ClN2O3S
• Molecular Mass: 304.79298
• Monoisotopic Mass: 304.06484109
• SMILES: S(=O)(=O)(NC(C)C)c1ccc(NC(=O)C(Cl)C)cc1
• Canonical SMILES: CC(NS(=O)(=O)c1ccc(cc1)NC(=O)C(Cl)C)C
• InChI: InChI=1S/C12H17ClN2O3S/c1-8(2)15-19(17,18)11-6-4-10(5-7-11)14-12(16)9(3)13/h4-9,15H,1-3H3,(H,14,16)
• InChIKey: CEMCLKQOSYFSLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{4-[(propan-2-yl)sulfamoyl]phenyl}propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(isopropylsulfamoyl)phenyl]propanamide
• Synonyms: 2-chloro-N-{4-[(isopropylamino)sulfonyl]phenyl}propanamide

Database IDs

• MDL Number: MFCD06358686
• PubChem SID: 164295009
• PubChem CID: 4868344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9201465
• LogD (pH = 7.4): 1.9195551
• Log P: 1.9201541
• Molar Refractivity: 76.3901 cm^3
• Polarizability: 29.747633 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 10.207555

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.242

Product Information

• Purity: 95%