Metabolite Monoacetyldapsone

Name
Monoacetyldapsone
Description
Not Available
Structure
Synonyms
4'-sulfanilylacetanilide / MADDS / N-Acetyl-4,4'-diaminodiphenylsulfone / N-Acetyldapsone
UNII
A4YKS8ULCN
CAS number
565-20-8
Weight
Average: 290.338
Monoisotopic: 290.072513014
Chemical Formula
C14H14N2O3S
InChI Key
WDOCBIHNYYQINH-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N2O3S/c1-10(17)16-12-4-8-14(9-5-12)20(18,19)13-6-2-11(15)3-7-13/h2-9H,15H2,1H3,(H,16,17)
IUPAC Name
N-[4-(4-aminobenzenesulfonyl)phenyl]acetamide
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(N)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0005-8790000000-64dc6f1df95595905e6b
LC-MS/MS Spectrum - LC-ESI-qTof , PositiveLC-MS/MSsplash10-0a4i-5910000000-7dd7b7fbb29b6ae08f4c
MS/MS Spectrum - , positiveLC-MS/MSsplash10-0a4i-5910000000-7dd7b7fbb29b6ae08f4c
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-f87076e914be35c5fdd1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-1790000000-971db9267f93e38f6a60
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-10c2e05f4cdc0cd482ce
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-0090000000-f465c8dcbbc96d9ff896
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014l-9310000000-433c54c32a64789e7a69
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-4980000000-4c02c6eff9c992c016f6
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-182.20114
predicted
DarkChem Lite v0.1.0
[M-H]-166.2677
predicted
DeepCCS 1.0 (2019)
[M+H]+182.48084
predicted
DarkChem Lite v0.1.0
[M+H]+168.62587
predicted
DeepCCS 1.0 (2019)
[M+Na]+181.68414
predicted
DarkChem Lite v0.1.0
[M+Na]+174.71902
predicted
DeepCCS 1.0 (2019)
ChemSpider
10783
BindingDB
50391267
ChEBI
139473
ChEMBL
CHEMBL1246
ZINC
ZINC000000189385
Predicted Properties
PropertyValueSource
Water Solubility0.117 mg/mLALOGPS
logP1.55ALOGPS
logP1.34Chemaxon
logS-3.4ALOGPS
pKa (Strongest Acidic)13.5Chemaxon
pKa (Strongest Basic)2.03Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.26 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity79.15 m3·mol-1Chemaxon
Polarizability29.37 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon