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

• ChemBase ID: 257544
• Molecular Formular: C9H14N2O3S
• Molecular Mass: 230.28406
• Monoisotopic Mass: 230.07251332
• SMILES: S(=O)(=O)(c1ccc(N)cc1)NCCOC
• Canonical SMILES: COCCNS(=O)(=O)c1ccc(cc1)N
• InChI: InChI=1S/C9H14N2O3S/c1-14-7-6-11-15(12,13)9-4-2-8(10)3-5-9/h2-5,11H,6-7,10H2,1H3
• InChIKey: LDTXZWHXMSJEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09703303
• PubChem SID: 164313454
• PubChem CID: 16781918

CALCULATED PROPERTIES

• Acid pKa: 10.930628
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.07321081
• LogD (pH = 7.4): -0.07306547
• Log P: -0.07294881
• Molar Refractivity: 58.8565 cm^3
• Polarizability: 23.003569 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85°C
• Hydrophobicity(logP): 0.09

Product Information

• Purity: 95%