3-amino-N,N-diethyl-4-phenoxybenzene-1-sulfonamide

• ChemBase ID: 232449
• Molecular Formular: C16H20N2O3S
• Molecular Mass: 320.4066
• Monoisotopic Mass: 320.11946351
• SMILES: S(=O)(=O)(c1cc(c(Oc2ccccc2)cc1)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)Oc1ccccc1)CC
• InChI: InChI=1S/C16H20N2O3S/c1-3-18(4-2)22(19,20)14-10-11-16(15(17)12-14)21-13-8-6-5-7-9-13/h5-12H,3-4,17H2,1-2H3
• InChIKey: ZRQLYUUWIWGBPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-phenoxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-phenoxybenzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-phenoxy-benzenesulfonamide

Database IDs

• MDL Number: MFCD04613023
• PubChem SID: 164288359
• PubChem CID: 3704813

CALCULATED PROPERTIES

• Acid pKa: 18.524664
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4115808
• LogD (pH = 7.4): 2.4116056
• Log P: 2.4116058
• Molar Refractivity: 88.4477 cm^3
• Polarizability: 34.434635 Å^3
• Polar Surface Area: 72.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 3.946

Product Information

• Purity: 95%