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

• ChemBase ID: 231220
• Molecular Formular: C17H18ClNO4S
• Molecular Mass: 367.84712
• Monoisotopic Mass: 367.06450674
• SMILES: S(=O)(=O)(N(c1cc(cc(c1)C)C)CCC(=O)O)c1ccc(cc1)Cl
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc(cc1)Cl)c1cc(C)cc(c1)C
• InChI: InChI=1S/C17H18ClNO4S/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: LQQQQCZTHNOAJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03987975
• PubChem SID: 164287130
• PubChem CID: 2432582

CALCULATED PROPERTIES

• Acid pKa: 3.8641605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3902137
• LogD (pH = 7.4): 0.79873234
• Log P: 4.030471
• Molar Refractivity: 93.4581 cm^3
• Polarizability: 36.676567 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.331

Product Information

• Purity: 95%