2-oxo-1-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 255066
• Molecular Formular: C10H13N3O3S
• Molecular Mass: 255.29352
• Monoisotopic Mass: 255.06776229
• SMILES: c1(=O)n(c2c([nH]1)cc(S(=O)(=O)N)cc2)CCC
• Canonical SMILES: CCCn1c(=O)[nH]c2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H13N3O3S/c1-2-5-13-9-4-3-7(17(11,15)16)6-8(9)12-10(13)14/h3-4,6H,2,5H2,1H3,(H,12,14)(H2,11,15,16)
• InChIKey: GLSSKTDYKDTABW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1-propyl-2,3-dihydro-1H-1,3-benzodiazole-5-sulfonamide
• IUPAC Traditional name: 2-oxo-1-propyl-3H-1,3-benzodiazole-5-sulfonamide
• Synonyms: 2-oxo-1-propyl-2,3-dihydro-1H-benzimidazole-5-sulfonamide

Database IDs

• MDL Number: MFCD09971406
• PubChem SID: 164310976
• PubChem CID: 28819101

CALCULATED PROPERTIES

• Acid pKa: 10.089953
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.67576
• LogD (pH = 7.4): 0.67498493
• Log P: 0.67576987
• Molar Refractivity: 64.5412 cm^3
• Polarizability: 24.64018 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.097

Product Information

• Purity: 95%