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

• ChemBase ID: 232850
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc(n(c2cc1)CCC)CCC(=O)O
• Canonical SMILES: CCCn1c(CCC(=O)O)nc2c1ccc(c2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C17H23N3O5S/c1-2-7-20-15-4-3-13(26(23,24)19-8-10-25-11-9-19)12-14(15)18-16(20)5-6-17(21)22/h3-4,12H,2,5-11H2,1H3,(H,21,22)
• InChIKey: NINIYUPEDPJWOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04627906
• PubChem SID: 164288760
• PubChem CID: 3308926

CALCULATED PROPERTIES

• Acid pKa: 3.3982666
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.67290664
• LogD (pH = 7.4): -2.1651964
• Log P: 0.4764877
• Molar Refractivity: 95.4976 cm^3
• Polarizability: 38.78142 Å^3
• Polar Surface Area: 101.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.373

Product Information

• Purity: 95%