3-[N-(4-methoxyphenyl)2,4-dimethylbenzenesulfonamido]propanoic acid

• ChemBase ID: 231411
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: S(=O)(=O)(N(CCC(=O)O)c1ccc(cc1)OC)c1c(cc(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(cc1C)C)CCC(=O)O
• InChI: InChI=1S/C18H21NO5S/c1-13-4-9-17(14(2)12-13)25(22,23)19(11-10-18(20)21)15-5-7-16(24-3)8-6-15/h4-9,12H,10-11H2,1-3H3,(H,20,21)
• InChIKey: MXODPTITDMYECG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(4-methoxyphenyl)2,4-dimethylbenzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(4-methoxyphenyl)2,4-dimethylbenzenesulfonamido]propanoic acid
• Synonyms: 3-[(2,4-Dimethyl-benzenesulfonyl)-(4-methoxy-phenyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD03968037
• PubChem SID: 164287321
• PubChem CID: 3665818

CALCULATED PROPERTIES

• Acid pKa: 3.534593
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3103614
• LogD (pH = 7.4): -0.09600831
• Log P: 3.2687547
• Molar Refractivity: 95.1165 cm^3
• Polarizability: 37.30266 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.641

Product Information

• Purity: 95%