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

• ChemBase ID: 229523
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)N)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)N)O)CC
• InChI: InChI=1S/C10H16N2O3S/c1-3-12(4-2)16(14,15)8-5-6-10(13)9(11)7-8/h5-7,13H,3-4,11H2,1-2H3
• InChIKey: RTALNXDPLAIQCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-hydroxybenzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-hydroxybenzenesulfonamide
• Synonyms: 3-Amino-N,N-diethyl-4-hydroxy-benzenesulfonamide

Database IDs

• CAS Number: 6837-92-9
• MDL Number: MFCD02704903
• PubChem SID: 164285433
• PubChem CID: 3871028

CALCULATED PROPERTIES

• Acid pKa: 9.083073
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6071439
• LogD (pH = 7.4): 0.5988778
• Log P: 0.60775334
• Molar Refractivity: 64.1878 cm^3
• Polarizability: 24.750982 Å^3
• Polar Surface Area: 83.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 1.551

Product Information

• Purity: 95%