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

• ChemBase ID: 230085
• Molecular Formular: C18H21N3O3S2
• Molecular Mass: 391.50764
• Monoisotopic Mass: 391.10243355
• SMILES: c1(n(c2c(n1)cc(S(=O)(=O)N(CC)CC)cc2)c1c(OC)cccc1)S
• Canonical SMILES: CCN(S(=O)(=O)c1ccc2c(c1)nc(n2c1ccccc1OC)S)CC
• InChI: InChI=1S/C18H21N3O3S2/c1-4-20(5-2)26(22,23)13-10-11-15-14(12-13)19-18(25)21(15)16-8-6-7-9-17(16)24-3/h6-12H,4-5H2,1-3H3,(H,19,25)
• InChIKey: IZLROWJSGFPQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03042015
• PubChem SID: 164285995
• PubChem CID: 3743780

CALCULATED PROPERTIES

• Acid pKa: 7.8110237
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3064418
• LogD (pH = 7.4): 3.1711712
• Log P: 3.3089
• Molar Refractivity: 115.3569 cm^3
• Polarizability: 43.144768 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 235 - 237°C
• Hydrophobicity(logP): 4.591

Product Information

• Purity: 95%