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

• ChemBase ID: 233926
• Molecular Formular: C16H22ClN3O3S
• Molecular Mass: 371.88218
• Monoisotopic Mass: 371.10704026
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCCC)CCl
• Canonical SMILES: CCCCn1c(CCl)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H22ClN3O3S/c1-2-3-6-20-15-5-4-13(11-14(15)18-16(20)12-17)24(21,22)19-7-9-23-10-8-19/h4-5,11H,2-3,6-10,12H2,1H3
• InChIKey: MFLDBELZWSXRTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06335072
• PubChem SID: 164289836
• PubChem CID: 3860327

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2989879
• LogD (pH = 7.4): 2.3023274
• Log P: 2.30237
• Molar Refractivity: 93.9585 cm^3
• Polarizability: 38.22398 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.933

Product Information

• Purity: 95%