2-[N-(2-phenylethyl)2,4,6-trimethylbenzenesulfonamido]acetic acid

• ChemBase ID: 239089
• Molecular Formular: C19H23NO4S
• Molecular Mass: 361.45522
• Monoisotopic Mass: 361.13477922
• SMILES: S(=O)(=O)(c1c(cc(cc1C)C)C)N(CC(=O)O)CCc1ccccc1
• Canonical SMILES: OC(=O)CN(S(=O)(=O)c1c(C)cc(cc1C)C)CCc1ccccc1
• InChI: InChI=1S/C19H23NO4S/c1-14-11-15(2)19(16(3)12-14)25(23,24)20(13-18(21)22)10-9-17-7-5-4-6-8-17/h4-8,11-12H,9-10,13H2,1-3H3,(H,21,22)
• InChIKey: SGCZXEPEPXHJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[N-(2-phenylethyl)2,4,6-trimethylbenzenesulfonamido]acetic acid
• IUPAC Traditional name: [N-(2-phenylethyl)2,4,6-trimethylbenzenesulfonamido]acetic acid
• Synonyms: [(mesitylsulfonyl)(2-phenylethyl)amino]acetic acid

Database IDs

• MDL Number: MFCD04219151
• PubChem SID: 164294999
• PubChem CID: 2202484

CALCULATED PROPERTIES

• Acid pKa: 3.710228
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2690852
• LogD (pH = 7.4): 0.7566867
• Log P: 4.0580106
• Molar Refractivity: 98.5851 cm^3
• Polarizability: 38.3748 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.841

Product Information

• Purity: 95%