(E)-N'-(1,2-benzoxazol-3-ylmethanesulfonyl)-N,N-dimethylmethanimidamide

• ChemBase ID: 179675
• Molecular Formular: C11H13N3O3S
• Molecular Mass: 267.30422
• Monoisotopic Mass: 267.06776229
• SMILES: c1ccc2c(c1)onc2CS(=O)(=O)/N=C/N(C)C
• Canonical SMILES: CN(/C=N/S(=O)(=O)Cc1noc2c1cccc2)C
• InChI: InChI=1S/C11H13N3O3S/c1-14(2)8-12-18(15,16)7-10-9-5-3-4-6-11(9)17-13-10/h3-6,8H,7H2,1-2H3/b12-8+
• InChIKey: IIGSDTSFCPJXKF-XYOKQWHBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N'-(1,2-benzoxazol-3-ylmethanesulfonyl)-N,N-dimethylmethanimidamide
• IUPAC Traditional name: (E)-N'-(1,2-benzoxazol-3-ylmethanesulfonyl)-N,N-dimethylmethanimidamide
• Synonyms: (N’)-Benzisox-3-ylmethylsulfonyl)-N,N-dimethylformimidamide; Zonisamide N,N-Dimethylformimidamide

Database IDs

• CAS Number: 1217201-89-2
• PubChem SID: 164235585
• PubChem CID: 71753034

CALCULATED PROPERTIES

• Acid pKa: 15.284343
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.20685822
• LogD (pH = 7.4): 0.20789313
• Log P: 0.20790635
• Molar Refractivity: 67.4223 cm^3
• Polarizability: 27.254696 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO
• Apperance: White Solid
• Melting Point: 167-168°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - Z700015

Zonisamide related compound C.