4-amino-N-{4-[ethyl(2-hydroxyethyl)amino]phenyl}benzene-1-sulfonamide

• ChemBase ID: 260889
• Molecular Formular: C16H21N3O3S
• Molecular Mass: 335.42124
• Monoisotopic Mass: 335.13036255
• SMILES: S(=O)(=O)(Nc1ccc(N(CCO)CC)cc1)c1ccc(N)cc1
• Canonical SMILES: OCCN(c1ccc(cc1)NS(=O)(=O)c1ccc(cc1)N)CC
• InChI: InChI=1S/C16H21N3O3S/c1-2-19(11-12-20)15-7-5-14(6-8-15)18-23(21,22)16-9-3-13(17)4-10-16/h3-10,18,20H,2,11-12,17H2,1H3
• InChIKey: UTSSJPAPEISVPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-{4-[ethyl(2-hydroxyethyl)amino]phenyl}benzene-1-sulfonamide
• IUPAC Traditional name: 4-amino-N-{4-[ethyl(2-hydroxyethyl)amino]phenyl}benzenesulfonamide
• Synonyms: 4-amino-N-{4-[ethyl(2-hydroxyethyl)amino]phenyl}benzene-1-sulfonamide

Database IDs

• MDL Number: MFCD12912776
• PubChem SID: 164316799
• PubChem CID: 45791650

CALCULATED PROPERTIES

• Acid pKa: 9.012995
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3864965
• LogD (pH = 7.4): 1.3972023
• Log P: 1.406735
• Molar Refractivity: 93.0601 cm^3
• Polarizability: 35.460514 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114 - 116°C
• Hydrophobicity(logP): 1.657

Product Information

• Purity: 95%