4-(1-aminoethyl)-N,N-diethylbenzene-1-sulfonamide

• ChemBase ID: 238769
• Molecular Formular: C12H20N2O2S
• Molecular Mass: 256.3644
• Monoisotopic Mass: 256.12454889
• SMILES: S(=O)(=O)(c1ccc(cc1)C(N)C)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(cc1)C(N)C)CC
• InChI: InChI=1S/C12H20N2O2S/c1-4-14(5-2)17(15,16)12-8-6-11(7-9-12)10(3)13/h6-10H,4-5,13H2,1-3H3
• InChIKey: FIYBJCPCCOIVNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-aminoethyl)-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-(1-aminoethyl)-N,N-diethylbenzenesulfonamide
• Synonyms: 4-(1-aminoethyl)-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD06655174
• PubChem SID: 164294679
• PubChem CID: 3809717

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7075102
• LogD (pH = 7.4): -0.7863222
• Log P: 1.2825881
• Molar Refractivity: 70.3987 cm^3
• Polarizability: 28.168112 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): 1.656

Product Information

• Purity: 95%