1-propyl-2-sulfanyl-1H-1,3-benzodiazole-5-sulfonamide

• ChemBase ID: 242751
• Molecular Formular: C10H13N3O2S2
• Molecular Mass: 271.35912
• Monoisotopic Mass: 271.04491867
• SMILES: c1(nc2c(n1CCC)ccc(S(=O)(=O)N)c2)S
• Canonical SMILES: CCCn1c(S)nc2c1ccc(c2)S(=O)(=O)N
• InChI: InChI=1S/C10H13N3O2S2/c1-2-5-13-9-4-3-7(17(11,14)15)6-8(9)12-10(13)16/h3-4,6H,2,5H2,1H3,(H,12,16)(H2,11,14,15)
• InChIKey: HUGHJMAFQAPIKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04629632
• PubChem SID: 164298661
• PubChem CID: 4285822

CALCULATED PROPERTIES

• Acid pKa: 7.621642
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.741924
• LogD (pH = 7.4): 1.5510666
• Log P: 1.7459984
• Molar Refractivity: 68.7788 cm^3
• Polarizability: 28.432932 Å^3
• Polar Surface Area: 77.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%