7-bromo-N,N-diethyl-2,1,3-benzothiadiazole-4-sulfonamide

• ChemBase ID: 113117
• Molecular Formular: C10H12BrN3O2S2
• Molecular Mass: 350.25518
• Monoisotopic Mass: 348.95543064
• SMILES: c1(S(=O)(=O)N(CC)CC)c2c(nsn2)c(cc1)Br
• Canonical SMILES: CCN(S(=O)(=O)c1ccc(c2c1nsn2)Br)CC
• InChI: InChI=1S/C10H12BrN3O2S2/c1-3-14(4-2)18(15,16)8-6-5-7(11)9-10(8)13-17-12-9/h5-6H,3-4H2,1-2H3
• InChIKey: JASXQPDCSVHDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-N,N-diethyl-2,1,3-benzothiadiazole-4-sulfonamide
• IUPAC Traditional name: 7-bromo-N,N-diethyl-2,1,3-benzothiadiazole-4-sulfonamide
• Synonyms: 7-Bromo-N,N-diethyl-2,1,3-benzothiadiazole-4-sulfonamide

Database IDs

• MDL Number: MFCD00681290
• PubChem SID: 162097618
• PubChem CID: 1124763

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6526263
• LogD (pH = 7.4): 2.6526263
• Log P: 2.6526263
• Molar Refractivity: 75.6117 cm^3
• Polarizability: 30.372282 Å^3
• Polar Surface Area: 63.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.979

Product Information

• Purity: 95+%