Metabolite 4-Hydroxy tolbutamide

Name
4-Hydroxy tolbutamide
Description
Not Available
Structure
Synonyms
Not Available
UNII
52K8J94779
CAS number
Not Available
Weight
Average: 286.347
Monoisotopic: 286.098727764
Chemical Formula
C12H18N2O4S
InChI Key
SJRHYONYKZIRPM-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N2O4S/c1-2-3-8-13-12(16)14-19(17,18)11-6-4-10(9-15)5-7-11/h4-7,15H,2-3,8-9H2,1H3,(H2,13,14,16)
IUPAC Name
3-butyl-1-[4-(hydroxymethyl)benzenesulfonyl]urea
SMILES
CCCCNC(=O)NS(=O)(=O)C1=CC=C(CO)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0c00-7980000000-79f53f4297ab2ff88696
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9610000000-e8098cc6269c3f756abe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0590000000-58567e65b2aecf9f346d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9400000000-6e27d65d02086ec995cc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-2900000000-91389bf0ffa454dbc3e6
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-7920000000-630e78166880416e32c6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9010000000-7130ea93aca381b580d4
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-176.8508834
predicted
DarkChem Lite v0.1.0
[M-H]-176.9653834
predicted
DarkChem Lite v0.1.0
[M-H]-167.02925
predicted
DeepCCS 1.0 (2019)
[M+H]+178.1599834
predicted
DarkChem Lite v0.1.0
[M+H]+178.3132834
predicted
DarkChem Lite v0.1.0
[M+H]+169.38728
predicted
DeepCCS 1.0 (2019)
[M+Na]+176.9744834
predicted
DarkChem Lite v0.1.0
[M+Na]+176.6183834
predicted
DarkChem Lite v0.1.0
[M+Na]+175.48048
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0006408
ChemSpider
3529
BindingDB
224813
ChEBI
63799
ChEMBL
CHEMBL3942720
ZINC
ZINC000002516902
Predicted Properties
PropertyValueSource
Water Solubility0.676 mg/mLALOGPS
logP1.13ALOGPS
logP1.01Chemaxon
logS-2.6ALOGPS
pKa (Strongest Acidic)4.33Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area95.5 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity72.04 m3·mol-1Chemaxon
Polarizability29.64 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon