5-amino-2-(diethylamino)-N-(4-methoxyphenyl)benzene-1-sulfonamide

• ChemBase ID: 229514
• Molecular Formular: C17H23N3O3S
• Molecular Mass: 349.44782
• Monoisotopic Mass: 349.14601261
• SMILES: S(=O)(=O)(c1c(ccc(c1)N)N(CC)CC)Nc1ccc(cc1)OC
• Canonical SMILES: CCN(c1ccc(cc1S(=O)(=O)Nc1ccc(cc1)OC)N)CC
• InChI: InChI=1S/C17H23N3O3S/c1-4-20(5-2)16-11-6-13(18)12-17(16)24(21,22)19-14-7-9-15(23-3)10-8-14/h6-12,19H,4-5,18H2,1-3H3
• InChIKey: ZAUAYLWAUCTLJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-2-(diethylamino)-N-(4-methoxyphenyl)benzene-1-sulfonamide
• IUPAC Traditional name: 5-amino-2-(diethylamino)-N-(4-methoxyphenyl)benzenesulfonamide
• Synonyms: 5-Amino-2-diethylamino-N-(4-methoxy-phenyl)-benzenesulfonamide

Database IDs

• MDL Number: MFCD02700605
• PubChem SID: 164285424
• PubChem CID: 3851766

CALCULATED PROPERTIES

• Acid pKa: 7.8995357
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2816253
• LogD (pH = 7.4): 2.1917648
• Log P: 2.2959735
• Molar Refractivity: 97.9796 cm^3
• Polarizability: 37.355785 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109°C
• Hydrophobicity(logP): 3.028

Product Information

• Purity: 95%