Metabolite Zafirlukast metabolite M4
- Name
- Zafirlukast metabolite M4
- Description
- Not Available
- Structure
Structure for Zafirlukast metabolite M4
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 521.585
Monoisotopic: 521.162056301 - Chemical Formula
- C27H27N3O6S
- InChI Key
- NWOVAURISFBNOF-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H27N3O6S/c1-17-6-4-5-7-26(17)37(34,35)29-27(33)20-9-8-19(25(13-20)36-3)12-21-15-30(16-31)24-11-10-22(14-23(21)24)28-18(2)32/h4-11,13-15,31H,12,16H2,1-3H3,(H,28,32)(H,29,33)
- IUPAC Name
- 4-{[5-acetamido-1-(hydroxymethyl)-1H-indol-3-yl]methyl}-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide
- SMILES
- COC1=C(CC2=CN(CO)C3=C2C=C(NC(C)=O)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 214.43365 predictedDeepCCS 1.0 (2019) [M+H]+ 216.82922 predictedDeepCCS 1.0 (2019) [M+Na]+ 222.74174 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00424 mg/mL ALOGPS logP 3 ALOGPS logP 3.85 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) -3.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 126.73 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 141.64 m3·mol-1 Chemaxon Polarizability 54.6 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon