2-amino-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 66945
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: c1(c(cccc1)N)S(=O)(=O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccccc1N)CC
• InChI: InChI=1S/C10H16N2O2S/c1-3-12(4-2)15(13,14)10-8-6-5-7-9(10)11/h5-8H,3-4,11H2,1-2H3
• InChIKey: FWNGNMWNTIIKRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 2-amino-N,N-diethylbenzenesulfonamide
• Synonyms: 2-Amino-N,N-diethylbenzenesulfonamide

Database IDs

• CAS Number: 57947-01-0
• MDL Number: MFCD09736559
• PubChem SID: 162032681
• PubChem CID: 12819598

CALCULATED PROPERTIES

• Acid pKa: 17.660908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91127676
• LogD (pH = 7.4): 0.9113181
• Log P: 0.91131866
• Molar Refractivity: 62.2069 cm^3
• Polarizability: 24.116724 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%