3-[N-(4-methoxyphenyl)3-chlorobenzenesulfonamido]propanoic acid

• ChemBase ID: 231547
• Molecular Formular: C16H16ClNO5S
• Molecular Mass: 369.81994
• Monoisotopic Mass: 369.0437713
• SMILES: S(=O)(=O)(N(CCC(=O)O)c1ccc(cc1)OC)c1cc(Cl)ccc1
• Canonical SMILES: COc1ccc(cc1)N(S(=O)(=O)c1cccc(c1)Cl)CCC(=O)O
• InChI: InChI=1S/C16H16ClNO5S/c1-23-14-7-5-13(6-8-14)18(10-9-16(19)20)24(21,22)15-4-2-3-12(17)11-15/h2-8,11H,9-10H2,1H3,(H,19,20)
• InChIKey: LGJFDSGDQCZRPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03973208
• PubChem SID: 164287457
• PubChem CID: 2415272

CALCULATED PROPERTIES

• Acid pKa: 3.4582202
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8141537
• LogD (pH = 7.4): -0.5414906
• Log P: 2.8459566
• Molar Refractivity: 89.8389 cm^3
• Polarizability: 35.70622 Å^3
• Polar Surface Area: 83.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.356

Product Information

• Purity: 95%