5-(diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid

• ChemBase ID: 241687
• Molecular Formular: C15H22N2O5S
• Molecular Mass: 342.41058
• Monoisotopic Mass: 342.12494281
• SMILES: S(=O)(=O)(c1cc(c(N2CCOCC2)cc1)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c(c1)C(=O)O)N1CCOCC1)CC
• InChI: InChI=1S/C15H22N2O5S/c1-3-17(4-2)23(20,21)12-5-6-14(13(11-12)15(18)19)16-7-9-22-10-8-16/h5-6,11H,3-4,7-10H2,1-2H3,(H,18,19)
• InChIKey: VUCMZJWEELKWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
• IUPAC Traditional name: 5-(diethylsulfamoyl)-2-(morpholin-4-yl)benzoic acid
• Synonyms: 5-[(diethylamino)sulfonyl]-2-morpholin-4-ylbenzoic acid

Database IDs

• MDL Number: MFCD06366735
• PubChem SID: 164297597
• PubChem CID: 2577517

CALCULATED PROPERTIES

• Acid pKa: 4.1364183
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.09166341
• LogD (pH = 7.4): -1.7883229
• Log P: 1.2873709
• Molar Refractivity: 88.2658 cm^3
• Polarizability: 33.85401 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 149 - 151°C
• Hydrophobicity(logP): 2.384

Product Information

• Purity: 95%