4-amino-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 13959
• Molecular Formular: C10H16N2O2S
• Molecular Mass: 228.31124
• Monoisotopic Mass: 228.09324876
• SMILES: S(=O)(=O)(c1ccc(N)cc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)N)CC
• InChI: InChI=1S/C10H16N2O2S/c1-3-12(4-2)15(13,14)10-7-5-9(11)6-8-10/h5-8H,3-4,11H2,1-2H3
• InChIKey: LTFVELCIFWEGGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N,N-diethylbenzenesulfonamide
• Synonyms: 4-Amino-N,N-diethyl-benzenesulfonamide

Database IDs

• CAS Number: 1709-39-3
• MDL Number: MFCD01055489
• PubChem SID: 160977266
• PubChem CID: 95067

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.91098034
• LogD (pH = 7.4): 0.9113144
• Log P: 0.91131866
• Molar Refractivity: 62.2069 cm^3
• Polarizability: 24.114225 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Partition Coefficient: 0.662
• Hydrophobicity(logP): 1.668

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%