3-[N-(3,5-dimethylphenyl)naphthalene-2-sulfonamido]propanoic acid

• ChemBase ID: 231223
• Molecular Formular: C21H21NO4S
• Molecular Mass: 383.46074
• Monoisotopic Mass: 383.11912916
• SMILES: S(=O)(=O)(N(c1cc(cc(c1)C)C)CCC(=O)O)c1cc2c(cc1)cccc2
• Canonical SMILES: OC(=O)CCN(S(=O)(=O)c1ccc2c(c1)cccc2)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H21NO4S/c1-15-11-16(2)13-19(12-15)22(10-9-21(23)24)27(25,26)20-8-7-17-5-3-4-6-18(17)14-20/h3-8,11-14H,9-10H2,1-2H3,(H,23,24)
• InChIKey: ZWRLBQAGQJIQOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-(3,5-dimethylphenyl)naphthalene-2-sulfonamido]propanoic acid
• IUPAC Traditional name: 3-[N-(3,5-dimethylphenyl)naphthalene-2-sulfonamido]propanoic acid
• Synonyms: 3-[(3,5-Dimethyl-phenyl)-(naphthalene-2-sulfonyl)-amino]-propionic acid

Database IDs

• MDL Number: MFCD03987999
• PubChem SID: 164287133
• PubChem CID: 2432659

CALCULATED PROPERTIES

• Acid pKa: 4.0130906
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.918985
• LogD (pH = 7.4): 1.2643893
• Log P: 4.4159026
• Molar Refractivity: 105.1035 cm^3
• Polarizability: 42.25371 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.792

Product Information

• Purity: 95%