2-chloro-3-(4-chlorobenzenesulfonamido)propanamide

• ChemBase ID: 229430
• Molecular Formular: C9H10Cl2N2O3S
• Molecular Mass: 297.1583
• Monoisotopic Mass: 295.97891855
• SMILES: S(=O)(=O)(NCC(C(=O)N)Cl)c1ccc(cc1)Cl
• Canonical SMILES: ClC(C(=O)N)CNS(=O)(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H10Cl2N2O3S/c10-6-1-3-7(4-2-6)17(15,16)13-5-8(11)9(12)14/h1-4,8,13H,5H2,(H2,12,14)
• InChIKey: HBDDLQVLPRZVDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(4-chlorobenzenesulfonamido)propanamide
• IUPAC Traditional name: 2-chloro-3-(4-chlorobenzenesulfonamido)propanamide
• Synonyms: 2-Chloro-3-(4-chloro-benzenesulfonylamino)-propionamide

Database IDs

• CAS Number: 38962-86-6
• MDL Number: MFCD01131627
• PubChem SID: 164285340
• PubChem CID: 3116170

CALCULATED PROPERTIES

• Acid pKa: 9.125641
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9543932
• LogD (pH = 7.4): 0.94733614
• Log P: 0.95448416
• Molar Refractivity: 64.9128 cm^3
• Polarizability: 26.250072 Å^3
• Polar Surface Area: 89.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 89°C
• Hydrophobicity(logP): 2.064

Product Information

• Purity: 95%