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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0802090000-5b1a6abc2953293d311a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-2900030000-bad856aeee26cc4dd48e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfu-5900570000-c1c3126d38cc7e484f8b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000f-1079100000-73d28c7bb63375746846
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9065310000-1961c9c92a1cd68a2acf
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052g-6621900000-e3569439de4d2274fe42
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-213.5034
predicted
DeepCCS 1.0 (2019)
[M+H]+215.89897
predicted
DeepCCS 1.0 (2019)
[M+Na]+221.81148
predicted
DeepCCS 1.0 (2019)
ChEBI
180581
Predicted Properties
PropertyValueSource
Water Solubility0.0027 mg/mLALOGPS
logP3.75ALOGPS
logP4.43Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)4.29Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area106.5 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity140.54 m3·mol-1Chemaxon
Polarizability53.58 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon