Metabolite Zafirlukast metabolite M2
- Name
- Zafirlukast metabolite M2
- Description
- Not Available
- Structure
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 505.585
Monoisotopic: 505.167141679 - Chemical Formula
- C27H27N3O5S
- InChI Key
- XZEKBYKKJYHZAZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H27N3O5S/c1-17-7-5-6-8-26(17)36(33,34)29-27(32)20-10-9-19(25(14-20)35-4)13-21-16-30(3)24-12-11-22(15-23(21)24)28-18(2)31/h5-12,14-16H,13H2,1-4H3,(H,28,31)(H,29,32)
- IUPAC Name
- 4-[(5-acetamido-1-methyl-1H-indol-3-yl)methyl]-3-methoxy-N-(2-methylbenzenesulfonyl)benzamide
- SMILES
- COC1=C(CC2=CN(C)C3=C2C=C(NC(C)=O)C=C3)C=CC(=C1)C(=O)NS(=O)(=O)C1=CC=CC=C1C
- Reactions
- 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 M1
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 213.5034 predictedDeepCCS 1.0 (2019) [M+H]+ 215.89897 predictedDeepCCS 1.0 (2019) [M+Na]+ 221.81148 predictedDeepCCS 1.0 (2019) - External Links
- ChEBI
- 180581
- Predicted Properties
Property Value Source Water Solubility 0.0027 mg/mL ALOGPS logP 3.75 ALOGPS logP 4.43 Chemaxon logS -5.3 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 2 Chemaxon Polar Surface Area 106.5 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 140.54 m3·mol-1 Chemaxon Polarizability 53.58 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