4-methoxy-3-(pyridine-2-amido)benzene-1-sulfonyl chloride

• ChemBase ID: 270098
• Molecular Formular: C13H11ClN2O4S
• Molecular Mass: 326.75544
• Monoisotopic Mass: 326.01280552
• SMILES: S(=O)(=O)(c1cc(NC(=O)c2ncccc2)c(cc1)OC)Cl
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccn1)S(=O)(=O)Cl
• InChI: InChI=1S/C13H11ClN2O4S/c1-20-12-6-5-9(21(14,18)19)8-11(12)16-13(17)10-4-2-3-7-15-10/h2-8H,1H3,(H,16,17)
• InChIKey: SLRUNCYZZXSEHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-(pyridine-2-amido)benzene-1-sulfonyl chloride
• IUPAC Traditional name: 4-methoxy-3-(pyridine-2-amido)benzenesulfonyl chloride
• Synonyms: 4-methoxy-3-(pyridine-2-amido)benzene-1-sulfonyl chloride

Database IDs

• MDL Number: MFCD13463519
• PubChem SID: 164326008
• PubChem CID: 43140037

CALCULATED PROPERTIES

• Acid pKa: 8.033289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.020728
• LogD (pH = 7.4): 1.9361029
• Log P: 2.0219402
• Molar Refractivity: 79.72 cm^3
• Polarizability: 30.694813 Å^3
• Polar Surface Area: 85.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.341

Product Information

• Purity: 95%