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

• ChemBase ID: 238121
• Molecular Formular: C14H18ClN3O3S
• Molecular Mass: 343.82902
• Monoisotopic Mass: 343.07574013
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CC)CCl
• Canonical SMILES: ClCc1nc2c(n1CC)ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C14H18ClN3O3S/c1-2-18-13-4-3-11(9-12(13)16-14(18)10-15)22(19,20)17-5-7-21-8-6-17/h3-4,9H,2,5-8,10H2,1H3
• InChIKey: NYHTVVUCHJDWKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06350981
• PubChem SID: 164294031
• PubChem CID: 3713514

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3318808
• LogD (pH = 7.4): 1.3352361
• Log P: 1.335279
• Molar Refractivity: 84.8335 cm^3
• Polarizability: 34.556255 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.875

Product Information

• Purity: 95%