Metabolite Zafirlukast metabolite M3
- Name
- Zafirlukast metabolite M3
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 491.559
Monoisotopic: 491.151491615 - Chemical Formula
- C26H25N3O5S
- InChI Key
- TVYYLXWJXOTTDN-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H25N3O5S/c1-16-6-4-5-7-25(16)35(32,33)29-26(31)19-9-8-18(24(13-19)34-3)12-20-15-27-23-11-10-21(14-22(20)23)28-17(2)30/h4-11,13-15,27H,12H2,1-3H3,(H,28,30)(H,29,31)
- IUPAC Name
- 4-[(5-acetamido-1H-indol-3-yl)methyl]-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide
- SMILES
- COC1=C(CC2=CNC3=C2C=C(NC(C)=O)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
- Reactions
- Zafirlukast Zafirlukast metabolite M5
- Zafirlukast metabolite M5 Zafirlukast metabolite M8
- Zafirlukast metabolite M8 Zafirlukast metabolite M3
- Zafirlukast metabolite M5 Zafirlukast metabolite M8
- Zafirlukast Zafirlukast metabolite M1
- Zafirlukast metabolite M1 Zafirlukast metabolite M2
- Zafirlukast metabolite M2 Zafirlukast metabolite M4
- Zafirlukast metabolite M4 Zafirlukast metabolite M3
- Zafirlukast metabolite M2 Zafirlukast metabolite M4
- Zafirlukast metabolite M1 Zafirlukast metabolite M2
- Zafirlukast Zafirlukast metabolite M5
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 206.0585 predictedDeepCCS 1.0 (2019) [M+H]+ 208.45406 predictedDeepCCS 1.0 (2019) [M+Na]+ 214.3666 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.000759 mg/mL ALOGPS logP 3.65 ALOGPS logP 4.21 Chemaxon logS -5.8 ALOGPS pKa (Strongest Acidic) 4.29 Chemaxon pKa (Strongest Basic) -4.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 117.36 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 135.64 m3·mol-1 Chemaxon Polarizability 51.43 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon