6-(1,2-benzoxazol-3-ylmethanesulfonamido)hexanoic acid

• ChemBase ID: 179674
• Molecular Formular: C14H18N2O5S
• Molecular Mass: 326.36812
• Monoisotopic Mass: 326.09364269
• SMILES: c1ccc2c(c1)onc2CS(=O)(=O)NCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCNS(=O)(=O)Cc1noc2c1cccc2
• InChI: InChI=1S/C14H18N2O5S/c17-14(18)8-2-1-5-9-15-22(19,20)10-12-11-6-3-4-7-13(11)21-16-12/h3-4,6-7,15H,1-2,5,8-10H2,(H,17,18)
• InChIKey: NBHIYPDMMAHZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(1,2-benzoxazol-3-ylmethanesulfonamido)hexanoic acid
• IUPAC Traditional name: 6-(1,2-benzoxazol-3-ylmethanesulfonamido)hexanoic acid
• Synonyms: ZNS Carboxylic Acid; 6-[[(1,2-Benzisoxazol-3-ylmethyl)sulfonyl]amino]hexanoic Acid; Zonisamide-N-(6-hexanoic Acid)

Database IDs

• CAS Number: 1076199-51-3
• PubChem SID: 164235584
• PubChem CID: 29987937

CALCULATED PROPERTIES

• Acid pKa: 3.717922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5543528
• LogD (pH = 7.4): -2.0722766
• Log P: 1.2271571
• Molar Refractivity: 79.9361 cm^3
• Polarizability: 32.60157 Å^3
• Polar Surface Area: 109.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Light-Green Solid
• Melting Point: 134-136°C

DETAILS

Toronto Research Chemicals - Z700010

Zonisamide derivative.