2-(adamantan-1-yl)-2-(4-propylbenzenesulfonamido)acetic acid

• ChemBase ID: 232880
• Molecular Formular: C21H29NO4S
• Molecular Mass: 391.52426
• Monoisotopic Mass: 391.18172941
• SMILES: S(=O)(=O)(NC(C12CC3CC(C2)CC(C1)C3)C(=O)O)c1ccc(cc1)CCC
• Canonical SMILES: CCCc1ccc(cc1)S(=O)(=O)NC(C12CC3CC(C2)CC(C1)C3)C(=O)O
• InChI: InChI=1S/C21H29NO4S/c1-2-3-14-4-6-18(7-5-14)27(25,26)22-19(20(23)24)21-11-15-8-16(12-21)10-17(9-15)13-21/h4-7,15-17,19,22H,2-3,8-13H2,1H3,(H,23,24)
• InChIKey: XMFQXSDKZZIXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(adamantan-1-yl)-2-(4-propylbenzenesulfonamido)acetic acid
• IUPAC Traditional name: adamantan-1-yl(4-propylbenzenesulfonamido)acetic acid
• Synonyms: Adamantan-1-yl-(4-propyl-benzenesulfonylamino)-acetic acid

Database IDs

• MDL Number: MFCD05262958
• PubChem SID: 164288790
• PubChem CID: 3456927

CALCULATED PROPERTIES

• Acid pKa: 3.4555235
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.286945
• LogD (pH = 7.4): 0.93273294
• Log P: 4.3213406
• Molar Refractivity: 103.3702 cm^3
• Polarizability: 41.48869 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.523

Product Information

• Purity: 95%