3-[N-(3,5-dimethylphenyl)4-bromobenzenesulfonamido]propanoic acid

• ChemBase ID: 231230
• Molecular Formular: C17H18BrNO4S
• Molecular Mass: 412.29812
• Monoisotopic Mass: 411.01399106
• SMILES: S(=O)(=O)(N(c1cc(cc(c1)C)C)CCC(=O)O)c1ccc(cc1)Br
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc(cc1)Br)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H18BrNO4S/c1-12-9-13(2)11-15(10-12)19(8-7-17(20)21)24(22,23)16-5-3-14(18)4-6-16/h3-6,9-11H,7-8H2,1-2H3,(H,20,21)
• InChIKey: QMGBCSKQSKPVAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(3,5-dimethylphenyl)4-bromobenzenesulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(3,5-dimethylphenyl)4-bromobenzenesulfonamido]propanoic acid
• Synonyms: 3-[(4-Bromo-benzenesulfonyl)-(3,5-dimethyl-phenyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD03972119
• PubChem SID: 164287140
• PubChem CID: 2411011

CALCULATED PROPERTIES

• Acid pKa: 3.3436236
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.053799
• LogD (pH = 7.4): 0.77868956
• Log P: 4.1951785
• Molar Refractivity: 96.2761 cm^3
• Polarizability: 37.600525 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133 - 135°C
• Hydrophobicity(logP): 4.481

Product Information

• Purity: 95%