methyl 2-(adamantan-1-yl)-2-methanesulfonamidoacetate

• ChemBase ID: 268469
• Molecular Formular: C14H23NO4S
• Molecular Mass: 301.40172
• Monoisotopic Mass: 301.13477922
• SMILES: C12(C(NS(=O)(=O)C)C(=O)OC)CC3CC(C1)CC(C2)C3
• Canonical SMILES: COC(=O)C(C12CC3CC(C2)CC(C1)C3)NS(=O)(=O)C
• InChI: InChI=1S/C14H23NO4S/c1-19-13(16)12(15-20(2,17)18)14-6-9-3-10(7-14)5-11(4-9)8-14/h9-12,15H,3-8H2,1-2H3
• InChIKey: NDNFABIUONPIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(adamantan-1-yl)-2-methanesulfonamidoacetate
• IUPAC Traditional name: methyl 2-(adamantan-1-yl)-2-methanesulfonamidoacetate
• Synonyms: methyl 2-(adamantan-1-yl)-2-methanesulfonamidoacetate

Database IDs

• MDL Number: MFCD16622125
• PubChem SID: 164324379
• PubChem CID: 47003327

CALCULATED PROPERTIES

• Acid pKa: 8.163441
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.94931567
• LogD (pH = 7.4): 0.8895268
• Log P: 0.9501498
• Molar Refractivity: 73.7471 cm^3
• Polarizability: 30.472023 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.453

Product Information

• Purity: 95%