5-amino-2-ethylbenzene-1-sulfonamide

• ChemBase ID: 264866
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: S(=O)(=O)(c1cc(N)ccc1CC)N
• Canonical SMILES: CCc1ccc(cc1S(=O)(=O)N)N
• InChI: InChI=1S/C8H12N2O2S/c1-2-6-3-4-7(9)5-8(6)13(10,11)12/h3-5H,2,9H2,1H3,(H2,10,11,12)
• InChIKey: OJUOFLJPVCJTOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-ethylbenzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-ethylbenzenesulfonamide
• Synonyms: 5-amino-2-ethylbenzene-1-sulfonamide

Database IDs

• MDL Number: MFCD11621290
• PubChem SID: 164320776
• PubChem CID: 43255786

CALCULATED PROPERTIES

• Acid pKa: 10.446445
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7072665
• LogD (pH = 7.4): 0.70798165
• Log P: 0.7083407
• Molar Refractivity: 52.5585 cm^3
• Polarizability: 20.37054 Å^3
• Polar Surface Area: 86.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 136 - 138°C
• Hydrophobicity(logP): 0.456

Product Information

• Purity: 95%