3-amino-N,N-diethyl-4,5-dimethylbenzene-1-sulfonamide

• ChemBase ID: 249821
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(c1cc(c(c(c1)C)C)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cc(C)c(c(c1)N)C)CC
• InChI: InChI=1S/C12H20N2O2S/c1-5-14(6-2)17(15,16)11-7-9(3)10(4)12(13)8-11/h7-8H,5-6,13H2,1-4H3
• InChIKey: RJHRVIOUKLTPPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4,5-dimethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4,5-dimethylbenzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4,5-dimethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD07323672
• PubChem SID: 164305731
• PubChem CID: 4962712

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9376515
• LogD (pH = 7.4): 1.938155
• Log P: 1.9381615
• Molar Refractivity: 72.2893 cm^3
• Polarizability: 27.638905 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 2.566

Product Information

• Purity: 95%