2-[({[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid

• ChemBase ID: 230759
• Molecular Formular: C22H26N4O7S2
• Molecular Mass: 522.59444
• Monoisotopic Mass: 522.12429119
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(c(N2CCOCC2)cc1)NC(=O)CSc1c(C(=O)O)cccn1
• Canonical SMILES: O=C(Nc1cc(ccc1N1CCOCC1)S(=O)(=O)N1CCOCC1)CSc1ncccc1C(=O)O
• InChI: InChI=1S/C22H26N4O7S2/c27-20(15-34-21-17(22(28)29)2-1-5-23-21)24-18-14-16(35(30,31)26-8-12-33-13-9-26)3-4-19(18)25-6-10-32-11-7-25/h1-5,14H,6-13,15H2,(H,24,27)(H,28,29)
• InChIKey: WWLNOLHDYUJMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[({[2-(morpholin-4-yl)-5-(morpholine-4-sulfonyl)phenyl]carbamoyl}methyl)sulfanyl]pyridine-3-carboxylic acid
• Synonyms: 2-{[5-(Morpholine-4-sulfonyl)-2-morpholin-4-yl-phenylcarbamoyl]-methylsulfanyl}-nicotinic acid

Database IDs

• MDL Number: MFCD03949339
• PubChem SID: 164286669
• PubChem CID: 3688233

CALCULATED PROPERTIES

• Acid pKa: 3.6913228
• H Acceptors: 9
• H Donor: 2
• LogD (pH = 5.5): -0.88384664
• LogD (pH = 7.4): -2.3627145
• Log P: 0.8195632
• Molar Refractivity: 133.2681 cm^3
• Polarizability: 50.538216 Å^3
• Polar Surface Area: 138.37 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.295

Product Information

• Purity: 95%