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

• ChemBase ID: 231259
• Molecular Formular: C18H21NO5S
• Molecular Mass: 363.42804
• Monoisotopic Mass: 363.11404378
• SMILES: S(=O)(=O)(N(CCC(=O)O)c1ccc(cc1)OC)c1cc(c(cc1)C)C
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1ccc(c(c1)C)C)CCC(=O)O
• InChI: InChI=1S/C18H21NO5S/c1-13-4-9-17(12-14(13)2)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: ISKJTAWWVLKNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03972110
• PubChem SID: 164287169
• PubChem CID: 2410981

CALCULATED PROPERTIES

• Acid pKa: 3.523644
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2998224
• LogD (pH = 7.4): -0.09943396
• Log P: 3.2687547
• Molar Refractivity: 95.1165 cm^3
• Polarizability: 37.301086 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.591

Product Information

• Purity: 95%