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

• ChemBase ID: 252440
• Molecular Formular: C17H19NO5S
• Molecular Mass: 349.40146
• Monoisotopic Mass: 349.09839371
• SMILES: S(=O)(=O)(N(c1c(OC)cccc1)CCC(=O)O)c1ccc(cc1)C
• Canonical SMILES: COc1ccccc1N(S(=O)(=O)c1ccc(cc1)C)CCC(=O)O
• InChI: InChI=1S/C17H19NO5S/c1-13-7-9-14(10-8-13)24(21,22)18(12-11-17(19)20)15-5-3-4-6-16(15)23-2/h3-10H,11-12H2,1-2H3,(H,19,20)
• InChIKey: XZYYVHDMFBYFOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(2-methoxyphenyl)4-methylbenzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(2-methoxyphenyl)4-methylbenzenesulfonamido]propanoic acid
• Synonyms: 3-{(2-methoxyphenyl)[(4-methylphenyl)sulfonyl]amino}propanoic acid

Database IDs

• CAS Number: 103687-96-3
• MDL Number: MFCD00667672
• PubChem SID: 164308350
• PubChem CID: 13573244

CALCULATED PROPERTIES

• Acid pKa: 3.5757263
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8365677
• LogD (pH = 7.4): -0.5960235
• Log P: 2.7553334
• Molar Refractivity: 90.0753 cm^3
• Polarizability: 35.54402 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.072

Product Information

• Purity: 95%