5-(diethylsulfamoyl)-2-[(2-methoxyethyl)amino]benzoic acid

• ChemBase ID: 249609
• Molecular Formular: C14H22N2O5S
• Molecular Mass: 330.39988
• Monoisotopic Mass: 330.12494281
• SMILES: S(=O)(=O)(c1cc(C(=O)O)c(cc1)NCCOC)N(CC)CC
• Canonical SMILES: COCCNc1ccc(cc1C(=O)O)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C14H22N2O5S/c1-4-16(5-2)22(19,20)11-6-7-13(15-8-9-21-3)12(10-11)14(17)18/h6-7,10,15H,4-5,8-9H2,1-3H3,(H,17,18)
• InChIKey: AANISZQFOXUQFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-[(2-methoxyethyl)amino]benzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-[(2-methoxyethyl)amino]benzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-[(2-methoxyethyl)amino]benzoic acid

Database IDs

• MDL Number: MFCD07311519
• PubChem SID: 164305519
• PubChem CID: 4962526

CALCULATED PROPERTIES

• Acid pKa: 4.2401342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.19266012
• LogD (pH = 7.4): -1.5321233
• Log P: 1.4736302
• Molar Refractivity: 86.0 cm^3
• Polarizability: 32.738586 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 2.839

Product Information

• Purity: 95%