2-(N-ethyl2-chloropyridine-3-sulfonamido)acetic acid

• ChemBase ID: 279053
• Molecular Formular: C9H11ClN2O4S
• Molecular Mass: 278.71264
• Monoisotopic Mass: 278.01280552
• SMILES: S(=O)(=O)(c1c(nccc1)Cl)N(CC(=O)O)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccnc1Cl)CC(=O)O
• InChI: InChI=1S/C9H11ClN2O4S/c1-2-12(6-8(13)14)17(15,16)7-4-3-5-11-9(7)10/h3-5H,2,6H2,1H3,(H,13,14)
• InChIKey: ULRUIZHNSQDQSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(N-ethyl2-chloropyridine-3-sulfonamido)acetic acid
• IUPAC Traditional name: (N-ethyl2-chloropyridine-3-sulfonamido)acetic acid
• Synonyms: 2-(N-ethyl2-chloropyridine-3-sulfonamido)acetic acid

Database IDs

• MDL Number: MFCD12904751
• PubChem SID: 164334963
• PubChem CID: 54595111

CALCULATED PROPERTIES

• Acid pKa: 2.681532
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2739666
• LogD (pH = 7.4): -3.034274
• Log P: 0.46796942
• Molar Refractivity: 62.5517 cm^3
• Polarizability: 24.764233 Å^3
• Polar Surface Area: 87.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 156 - 158°C
• Hydrophobicity(logP): 0.872

Product Information

• Purity: 95%