2-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl](methyl)amino}acetyl chloride

• ChemBase ID: 156131
• Molecular Formular: C11H13ClN4O4S
• Molecular Mass: 332.76332
• Monoisotopic Mass: 332.0346036
• SMILES: CN(C)S(=O)(=O)c1ccc(c2c1non2)N(C)CC(=O)Cl
• Canonical SMILES: CN(c1ccc(c2c1non2)S(=O)(=O)N(C)C)CC(=O)Cl
• InChI: InChI=1S/C11H13ClN4O4S/c1-15(2)21(18,19)8-5-4-7(16(3)6-9(12)17)10-11(8)14-20-13-10/h4-5H,6H2,1-3H3
• InChIKey: NAIIBGUHMHXMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl](methyl)amino}acetyl chloride
• IUPAC Traditional name: 2-{[7-(dimethylsulfamoyl)-2,1,3-benzoxadiazol-4-yl](methyl)amino}acetyl chloride
• Synonyms: DBD-COCl; 4-(N-Chloroformylmethyl-N-methylamino)-7-(N,N-dimethylsulfamoyl)benzofurazan; N-[7-(N,N-Dimethylsulfamoyl)-4-benzofurazanyl]sarcosyl chloride; N-[7-(N,N-Dimethylsulfamoyl)-4-benzofurazanyl]methylamino-acetyl chloride; N-[7-(N,N-二甲胺基)-4-苯并呋吖基]二甲氨乙酰基氯化铵; 4-(N,N-二甲基氨磺酰)-7-(N-氯甲酰甲基-N-甲氨基)-2,1,3-苯并恶二唑

Database IDs

• CAS Number: 156153-43-4
• MDL Number: MFCD00191377
• PubChem SID: 24890349; 162250269
• PubChem CID: 133003

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.49600822
• LogD (pH = 7.4): 0.49600822
• Log P: 0.49600822
• Molar Refractivity: 78.4578 cm^3
• Polarizability: 30.700304 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 435 nm; λem 545 nm in acetonitrile (after derivatization with hexylamine)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0% (CHN)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C11H13ClN4O4S

DETAILS

Sigma Aldrich - 96799

Other Notes
Reagent for the fluorometric detection of alcohols, amines and thiols1,2