N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 232190
• Molecular Formular: C13H19N3O2S2
• Molecular Mass: 313.43886
• Monoisotopic Mass: 313.09186886
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)S)N(CC)CC
• Canonical SMILES: CCn1c(S)nc2c1ccc(c2)S(=O)(=O)N(CC)CC
• InChI: InChI=1S/C13H19N3O2S2/c1-4-15(5-2)20(17,18)10-7-8-12-11(9-10)14-13(19)16(12)6-3/h7-9H,4-6H2,1-3H3,(H,14,19)
• InChIKey: FBRKJRIPNIJZRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,1-triethyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: N,N,1-triethyl-2-sulfanyl-1,3-benzodiazole-5-sulfonamide
• Synonyms: 1-Ethyl-2-mercapto-1H-benzoimidazole-5-sulfonic acid diethylamide

Database IDs

• MDL Number: MFCD04606939
• PubChem SID: 164288100
• PubChem CID: 3427299

CALCULATED PROPERTIES

• Acid pKa: 7.811899
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.381534
• LogD (pH = 7.4): 2.2485056
• Log P: 2.384444
• Molar Refractivity: 83.5454 cm^3
• Polarizability: 33.95144 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.246

Product Information

• Purity: 95%