3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid

• ChemBase ID: 234991
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CC)CCC(=O)O
• Canonical SMILES: CCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C16H21N3O5S/c1-2-19-14-4-3-12(25(22,23)18-7-9-24-10-8-18)11-13(14)17-15(19)5-6-16(20)21/h3-4,11H,2,5-10H2,1H3,(H,20,21)
• InChIKey: RZPZGHAHMZPQCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-ethyl-5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazol-2-yl]propanoic acid
• IUPAC Traditional name: 3-[1-ethyl-5-(morpholine-4-sulfonyl)-1,3-benzodiazol-2-yl]propanoic acid
• Synonyms: 3-[1-ethyl-5-(morpholin-4-ylsulfonyl)-1H-benzimidazol-2-yl]propanoic acid

Database IDs

• MDL Number: MFCD06357810
• PubChem SID: 164290901
• PubChem CID: 3845746

CALCULATED PROPERTIES

• Acid pKa: 3.3472235
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.2797964
• LogD (pH = 7.4): -2.7202456
• Log P: -0.107380755
• Molar Refractivity: 90.9736 cm^3
• Polarizability: 36.94932 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.844

Product Information

• Purity: 95%