2-[N-(5-chloro-2-methoxyphenyl)methanesulfonamido]acetic acid

• ChemBase ID: 122538
• Molecular Formular: C10H12ClNO5S
• Molecular Mass: 293.72398
• Monoisotopic Mass: 293.01247117
• SMILES: S(=O)(=O)(N(c1cc(ccc1OC)Cl)CC(=O)O)C
• Canonical SMILES: COc1ccc(cc1N(S(=O)(=O)C)CC(=O)O)Cl
• InChI: InChI=1S/C10H12ClNO5S/c1-17-9-4-3-7(11)5-8(9)12(6-10(13)14)18(2,15)16/h3-5H,6H2,1-2H3,(H,13,14)
• InChIKey: HTXCSQLDMWNKCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(5-chloro-2-methoxyphenyl)methanesulfonamido]acetic acid
• IUPAC Traditional name: [N-(5-chloro-2-methoxyphenyl)methanesulfonamido]acetic acid
• Synonyms: 2-(N-(5-chloro-2-methoxyphenyl)methylsulfonamido)acetic acid

Database IDs

• PubChem SID: 162216891
• PubChem CID: 846561

CALCULATED PROPERTIES

• Acid pKa: 3.0796764
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8950233
• LogD (pH = 7.4): -2.969916
• Log P: 0.4944178
• Molar Refractivity: 64.9905 cm^3
• Polarizability: 26.268513 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true