3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid

• ChemBase ID: 242061
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(N(CCC(=O)O)Cc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)S(=O)(=O)N(Cc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-23-15-7-9-16(10-8-15)24(21,22)18(12-11-17(19)20)13-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,19,20)
• InChIKey: XZKWYLIEUAWUJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-benzyl4-methoxybenzenesulfonamido)propanoic acid
• Synonyms: 3-{benzyl[(4-methoxyphenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06368268
• PubChem SID: 164297971
• PubChem CID: 2443717

CALCULATED PROPERTIES

• Acid pKa: 3.58868
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.40215072
• LogD (pH = 7.4): -1.0385298
• Log P: 2.3084266
• Molar Refractivity: 89.8691 cm^3
• Polarizability: 35.621372 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.156

Product Information

• Purity: 95%