2-chloro-N-(4-chlorobenzenesulfonyl)-3-methoxypropanimidamide

• ChemBase ID: 81560
• Molecular Formular: C10H12Cl2N2O3S
• Molecular Mass: 311.18488
• Monoisotopic Mass: 309.99456861
• SMILES: S(=O)(=O)(c1ccc(cc1)Cl)NC(=N)C(Cl)COC
• Canonical SMILES: COCC(C(=N)NS(=O)(=O)c1ccc(cc1)Cl)Cl
• InChI: InChI=1S/C10H12Cl2N2O3S/c1-17-6-9(12)10(13)14-18(15,16)8-4-2-7(11)3-5-8/h2-5,9H,6H2,1H3,(H2,13,14)
• InChIKey: JMRJFKAVGQWOMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(4-chlorobenzenesulfonyl)-3-methoxypropanimidamide
• IUPAC Traditional name: 2-chloro-N-(4-chlorobenzenesulfonyl)-3-methoxypropanimidamide
• Synonyms: N1-(2-chloro-3-methoxypropanimidoyl)-4-chlorobenzene-1-sulphonamide

Database IDs

• MDL Number: MFCD00104528
• PubChem SID: 162068679
• PubChem CID: 5708831

CALCULATED PROPERTIES

• Acid pKa: 9.265516
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.886847
• LogD (pH = 7.4): 1.8817109
• Log P: 1.8869157
• Molar Refractivity: 80.6006 cm^3
• Polarizability: 28.2591 Å^3
• Polar Surface Area: 79.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true