3-(N-benzyl2-chlorobenzenesulfonamido)propanoic acid

• ChemBase ID: 242083
• Molecular Formular: C16H16ClNO4S
• Molecular Mass: 353.82054
• Monoisotopic Mass: 353.04885668
• SMILES: S(=O)(=O)(c1c(Cl)cccc1)N(CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccccc1Cl)Cc1ccccc1
• InChI: InChI=1S/C16H16ClNO4S/c17-14-8-4-5-9-15(14)23(21,22)18(11-10-16(19)20)12-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,20)
• InChIKey: IKPUNQUHOKQUQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzyl2-chlorobenzenesulfonamido)propanoic acid
• IUPAC Traditional name: 3-(N-benzyl2-chlorobenzenesulfonamido)propanoic acid
• Synonyms: 3-{benzyl[(2-chlorophenyl)sulfonyl]amino}propanoic acid

Database IDs

• MDL Number: MFCD06368269
• PubChem SID: 164297993
• PubChem CID: 2443720

CALCULATED PROPERTIES

• Acid pKa: 3.7832997
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3518156
• LogD (pH = 7.4): -0.19982988
• Log P: 3.0701425
• Molar Refractivity: 88.2107 cm^3
• Polarizability: 35.019516 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.4

Product Information

• Purity: 95%