2-amino-N-ethylbenzene-1-sulfonamide

• ChemBase ID: 254797
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1c(N)cccc1)NCC
• Canonical SMILES: CCNS(=O)(=O)c1ccccc1N
• InChI: InChI=1S/C8H12N2O2S/c1-2-10-13(11,12)8-6-4-3-5-7(8)9/h3-6,10H,2,9H2,1H3
• InChIKey: HQAVWQUPULBREU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N-ethylbenzenesulfonamide
• Synonyms: 2-amino-N-ethylbenzenesulfonamide

Database IDs

• CAS Number: 98489-77-1
• MDL Number: MFCD09732459
• PubChem SID: 164310707
• PubChem CID: 16785721

CALCULATED PROPERTIES

• Acid pKa: 10.522883
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.33079374
• LogD (pH = 7.4): 0.33054435
• Log P: 0.33083466
• Molar Refractivity: 52.5616 cm^3
• Polarizability: 20.44654 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.313

Product Information

• Purity: 95%; 95+%