2-(chloromethyl)-1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase ID: 238117
• Molecular Formular: C15H20ClN3O2S
• Molecular Mass: 341.8562
• Monoisotopic Mass: 341.09647558
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)CC)CCl)N1CCCCC1
• Canonical SMILES: ClCc1nc2c(n1CC)ccc(c2)S(=O)(=O)N1CCCCC1
• InChI: InChI=1S/C15H20ClN3O2S/c1-2-19-14-7-6-12(10-13(14)17-15(19)11-16)22(20,21)18-8-4-3-5-9-18/h6-7,10H,2-5,8-9,11H2,1H3
• InChIKey: LFZOAQKFRFNKEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-1-ethyl-5-(piperidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-1-ethyl-5-(piperidine-1-sulfonyl)-1,3-benzodiazole
• Synonyms: 2-(chloromethyl)-1-ethyl-5-(piperidin-1-ylsulfonyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD06351004
• PubChem SID: 164294027
• PubChem CID: 3872324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4007263
• LogD (pH = 7.4): 2.4041023
• Log P: 2.4041455
• Molar Refractivity: 87.901 cm^3
• Polarizability: 35.672802 Å^3
• Polar Surface Area: 55.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 234 - 236°C
• Hydrophobicity(logP): 3.122

Product Information

• Purity: 95%