methyl 6-(1,3-benzoxazol-2-ylmethanesulfonamido)hexanoate

• ChemBase ID: 161283
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: c1ccc2c(c1)nc(o2)CS(=O)(=O)NCCCCCC(=O)OC
• Canonical SMILES: COC(=O)CCCCCNS(=O)(=O)Cc1nc2c(o1)cccc2
• InChI: InChI=1S/C15H20N2O5S/c1-21-15(18)9-3-2-6-10-16-23(19,20)11-14-17-12-7-4-5-8-13(12)22-14/h4-5,7-8,16H,2-3,6,9-11H2,1H3
• InChIKey: GATCNPMBKDSDPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(1,3-benzoxazol-2-ylmethanesulfonamido)hexanoate
• IUPAC Traditional name: methyl 6-(1,3-benzoxazol-2-ylmethanesulfonamido)hexanoate
• Synonyms: 6-[[(2-Benzoxazolylmethyl)sulfonyl]amino]hexanoic Acid Methyl Ester; Benzoxazolemethanesulfonamide-N-(6-methyl-hexanoate)

Database IDs

• CAS Number: 1076198-89-4
• PubChem SID: 162255418
• PubChem CID: 29972619

CALCULATED PROPERTIES

• Acid pKa: 9.396437
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3278929
• LogD (pH = 7.4): 1.3240843
• Log P: 1.327942
• Molar Refractivity: 83.4498 cm^3
• Polarizability: 34.67184 Å^3
• Polar Surface Area: 98.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Orange Wax

DETAILS

Toronto Research Chemicals - B207730

Intermediate of Zonisamide-N-(6-hexanoic acid).