3-(N-benzyl4-chloro-2-fluorobenzenesulfonamido)propanoic acid

• ChemBase ID: 242018
• Molecular Formular: C16H15ClFNO4S
• Molecular Mass: 371.8110032
• Monoisotopic Mass: 371.03943487
• SMILES: S(=O)(=O)(c1c(cc(cc1)Cl)F)N(CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc(cc1F)Cl)Cc1ccccc1
• InChI: InChI=1S/C16H15ClFNO4S/c17-13-6-7-15(14(18)10-13)24(22,23)19(9-8-16(20)21)11-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,20,21)
• InChIKey: SQQTXJPOAPIBQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzyl4-chloro-2-fluorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-benzyl4-chloro-2-fluorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{benzyl[(4-chloro-2-fluorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06368273
• PubChem SID: 164297928
• PubChem CID: 2443733

CALCULATED PROPERTIES

• Acid pKa: 3.7015827
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4155667
• LogD (pH = 7.4): -0.09199059
• Log P: 3.2128446
• Molar Refractivity: 88.4271 cm^3
• Polarizability: 34.752666 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.843

Product Information

• Purity: 95%