2-{[3-(diethylsulfamoyl)phenyl]formamido}-3-methylbutanoic acid

• ChemBase ID: 230730
• Molecular Formular: C16H24N2O5S
• Molecular Mass: 356.43716
• Monoisotopic Mass: 356.14059288
• SMILES: S(=O)(=O)(c1cc(C(=O)NC(C(=O)O)C(C)C)ccc1)N(CC)CC
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)NC(C(=O)O)C(C)C)CC
• InChI: InChI=1S/C16H24N2O5S/c1-5-18(6-2)24(22,23)13-9-7-8-12(10-13)15(19)17-14(11(3)4)16(20)21/h7-11,14H,5-6H2,1-4H3,(H,17,19)(H,20,21)
• InChIKey: CCEJVYSXJSKTJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(diethylsulfamoyl)phenyl]formamido}-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[3-(diethylsulfamoyl)phenyl]formamido}-3-methylbutanoic acid
• Synonyms: 2-(3-Diethylsulfamoyl-benzoylamino)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD03948992
• PubChem SID: 164286640
• PubChem CID: 3825024

CALCULATED PROPERTIES

• Acid pKa: 2.8743572
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8269057
• LogD (pH = 7.4): -1.7389464
• Log P: 1.7488037
• Molar Refractivity: 91.0557 cm^3
• Polarizability: 35.601566 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.724

Product Information

• Purity: 95%