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

• ChemBase ID: 233292
• Molecular Formular: C12H20N2O3S
• Molecular Mass: 272.3638
• Monoisotopic Mass: 272.11946351
• SMILES: S(=O)(=O)(c1cc(c(cc1)OCC)N)N(CC)CC
• Canonical SMILES: CCOc1ccc(cc1N)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H20N2O3S/c1-4-14(5-2)18(15,16)10-7-8-12(17-6-3)11(13)9-10/h7-9H,4-6,13H2,1-3H3
• InChIKey: QENQJFWCKIMCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-4-ethoxy-N,N-diethylbenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-4-ethoxy-N,N-diethylbenzenesulfonamide
• Synonyms: 3-amino-4-ethoxy-N,N-diethylbenzenesulfonamide

Database IDs

• MDL Number: MFCD04638763
• PubChem SID: 164289202
• PubChem CID: 3790387

CALCULATED PROPERTIES

• Acid pKa: 19.93254
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.110046
• LogD (pH = 7.4): 1.1104501
• Log P: 1.1104554
• Molar Refractivity: 73.4187 cm^3
• Polarizability: 28.486975 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%