4-cyano-N-(2-methoxyethyl)benzene-1-sulfonamide

• ChemBase ID: 258557
• Molecular Formular: C10H12N2O3S
• Molecular Mass: 240.27888
• Monoisotopic Mass: 240.05686325
• SMILES: S(=O)(=O)(c1ccc(C#N)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)C#N
• InChI: InChI=1S/C10H12N2O3S/c1-15-7-6-12-16(13,14)10-4-2-9(8-11)3-5-10/h2-5,12H,6-7H2,1H3
• InChIKey: ZFBAXVDFTYHDLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-N-(2-methoxyethyl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-cyano-N-(2-methoxyethyl)benzenesulfonamide
• Synonyms: 4-cyano-N-(2-methoxyethyl)benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD09949671
• PubChem SID: 164314467
• PubChem CID: 24709929

CALCULATED PROPERTIES

• Acid pKa: 9.982538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61206067
• LogD (pH = 7.4): 0.61106867
• Log P: 0.6120733
• Molar Refractivity: 59.8777 cm^3
• Polarizability: 23.698353 Å^3
• Polar Surface Area: 79.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): 1.102

Product Information

• Purity: 95%