3-amino-N,N-diethyl-4-[(2-hydroxyethyl)amino]benzene-1-sulfonamide

• ChemBase ID: 233987
• Molecular Formular: C12H21N3O3S
• Molecular Mass: 287.37844
• Monoisotopic Mass: 287.13036255
• SMILES: S(=O)(=O)(c1cc(c(cc1)NCCO)N)N(CC)CC
• Canonical SMILES: OCCNc1ccc(cc1N)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C12H21N3O3S/c1-3-15(4-2)19(17,18)10-5-6-12(11(13)9-10)14-7-8-16/h5-6,9,14,16H,3-4,7-8,13H2,1-2H3
• InChIKey: QBNMUCDJSWNRKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N,N-diethyl-4-[(2-hydroxyethyl)amino]benzene-1-sulfonamide
• IUPAC Traditional name: 3-amino-N,N-diethyl-4-[(2-hydroxyethyl)amino]benzenesulfonamide
• Synonyms: 3-amino-N,N-diethyl-4-[(2-hydroxyethyl)amino]benzenesulfonamide

Database IDs

• CAS Number: 49804-34-4
• MDL Number: MFCD06336093
• PubChem SID: 164289897
• PubChem CID: 3733261

CALCULATED PROPERTIES

• Acid pKa: 15.588337
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.30666023
• LogD (pH = 7.4): -0.30601346
• Log P: -0.3060052
• Molar Refractivity: 78.693 cm^3
• Polarizability: 29.586237 Å^3
• Polar Surface Area: 95.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.593

Product Information

• Purity: 95%