2-(chloromethyl)-5-(morpholine-4-sulfonyl)-1-propyl-1H-1,3-benzodiazole

• ChemBase ID: 242767
• Molecular Formular: C15H20ClN3O3S
• Molecular Mass: 357.8556
• Monoisotopic Mass: 357.0913902
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCC)CCl
• Canonical SMILES: CCCn1c(CCl)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C15H20ClN3O3S/c1-2-5-19-14-4-3-12(10-13(14)17-15(19)11-16)23(20,21)18-6-8-22-9-7-18/h3-4,10H,2,5-9,11H2,1H3
• InChIKey: KFGCQYFBMOJOQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(morpholine-4-sulfonyl)-1-propyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-(morpholine-4-sulfonyl)-1-propyl-1,3-benzodiazole
• Synonyms: 2-(chloromethyl)-5-(morpholin-4-ylsulfonyl)-1-propyl-1H-benzimidazole

Database IDs

• MDL Number: MFCD06373466
• PubChem SID: 164298677
• PubChem CID: 4961681

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8544188
• LogD (pH = 7.4): 1.8577586
• Log P: 1.8578014
• Molar Refractivity: 89.3575 cm^3
• Polarizability: 36.389553 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.404

Product Information

• Purity: 95%