1-(2-ethoxyphenyl)-N,N-diethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 232339
• Molecular Formular: C19H23N3O3S2
• Molecular Mass: 405.53422
• Monoisotopic Mass: 405.11808361
• SMILES: c1(n(c2c(n1)cc(S(=O)(=O)N(CC)CC)cc2)c1c(OCC)cccc1)S
• Canonical SMILES: CCOc1ccccc1n1c(S)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C19H23N3O3S2/c1-4-21(5-2)27(23,24)14-11-12-16-15(13-14)20-19(26)22(16)17-9-7-8-10-18(17)25-6-3/h7-13H,4-6H2,1-3H3,(H,20,26)
• InChIKey: CEMVZEFKJVXSDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-ethoxyphenyl)-N,N-diethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 1-(2-ethoxyphenyl)-N,N-diethyl-2-sulfanyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-(2-Ethoxy-phenyl)-2-mercapto-1H-benzoimidazole-5-sulfonic acid diethylamide

Database IDs

• MDL Number: MFCD04610263
• PubChem SID: 164288249
• PubChem CID: 3717952

CALCULATED PROPERTIES

• Acid pKa: 7.849882
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6491175
• LogD (pH = 7.4): 3.52379
• Log P: 3.6514
• Molar Refractivity: 120.1055 cm^3
• Polarizability: 44.987675 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.12

Product Information

• Purity: 95%