2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide

• ChemBase ID: 233604
• Molecular Formular: C13H18Cl2N2O3S
• Molecular Mass: 353.26462
• Monoisotopic Mass: 352.04151881
• SMILES: S(=O)(=O)(c1cc(NC(=O)C(Cl)C)c(cc1)Cl)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)C(Cl)C)Cl)CC
• InChI: InChI=1S/C13H18Cl2N2O3S/c1-4-17(5-2)21(19,20)10-6-7-11(15)12(8-10)16-13(18)9(3)14/h6-9H,4-5H2,1-3H3,(H,16,18)
• InChIKey: DBSVVISNWNONNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[2-chloro-5-(diethylsulfamoyl)phenyl]propanamide
• Synonyms: 2-chloro-N-{2-chloro-5-[(diethylamino)sulfonyl]phenyl}propanamide

Database IDs

• MDL Number: MFCD04621467
• PubChem SID: 164289514
• PubChem CID: 3734989

CALCULATED PROPERTIES

• Acid pKa: 11.841609
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6881075
• LogD (pH = 7.4): 2.6880927
• Log P: 2.6881077
• Molar Refractivity: 86.4214 cm^3
• Polarizability: 33.52696 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.969

Product Information

• Purity: 95%