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
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-0901800000-23735f928be482899188
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-2900300000-e48f57f47f96cff8b84d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fmi-1059100000-f962319bf788148f83a7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-5700900000-7ae09f4f352d3448de52
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9173300000-924ec2ad11baa89efde2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-8710900000-ea9dec2b086b6443fe78
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-206.0585
predicted
DeepCCS 1.0 (2019)
[M+H]+208.45406
predicted
DeepCCS 1.0 (2019)
[M+Na]+214.3666
predicted
DeepCCS 1.0 (2019)
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000759 mg/mLALOGPS
logP3.65ALOGPS
logP4.21Chemaxon
logS-5.8ALOGPS
pKa (Strongest Acidic)4.29Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area117.36 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity135.64 m3·mol-1Chemaxon
Polarizability51.43 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon