4-(N-methyl4-acetylbenzenesulfonamido)butanoic acid

• ChemBase ID: 242606
• Molecular Formular: C13H17NO5S
• Molecular Mass: 299.34278
• Monoisotopic Mass: 299.08274365
• SMILES: S(=O)(=O)(c1ccc(C(=O)C)cc1)N(CCCC(=O)O)C
• Canonical SMILES: OC(=O)CCCN(S(=O)(=O)c1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C13H17NO5S/c1-10(15)11-5-7-12(8-6-11)20(18,19)14(2)9-3-4-13(16)17/h5-8H,3-4,9H2,1-2H3,(H,16,17)
• InChIKey: WHEWWBLRALLPPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(N-methyl4-acetylbenzenesulfonamido)butanoic acid
• IUPAC Traditional name: 4-(N-methyl4-acetylbenzenesulfonamido)butanoic acid
• Synonyms: 4-[[(4-acetylphenyl)sulfonyl](methyl)amino]butanoic acid

Database IDs

• MDL Number: MFCD06655246
• PubChem SID: 164298516
• PubChem CID: 4961658

CALCULATED PROPERTIES

• Acid pKa: 3.4224298
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4781768
• LogD (pH = 7.4): -2.8092027
• Log P: 0.5879335
• Molar Refractivity: 73.9511 cm^3
• Polarizability: 29.148666 Å^3
• Polar Surface Area: 91.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 80 - 82°C
• Hydrophobicity(logP): 1.184

Product Information

• Purity: 95%