Metabolite Indapamide metabolite M5

Name
Indapamide metabolite M5
Description
Not Available
Structure
Synonyms
Not Available
UNII
AZ0ETT16DT
CAS number
Not Available
Weight
Average: 363.819
Monoisotopic: 363.044439726
Chemical Formula
C16H14ClN3O3S
InChI Key
LWCDXWWLUHMMJI-UHFFFAOYSA-N
InChI
InChI=1S/C16H14ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-9H,1H3,(H,19,21)(H2,18,22,23)
IUPAC Name
4-chloro-N-(2-methyl-1H-indol-1-yl)-3-sulfamoylbenzamide
SMILES
CC1=CC2=CC=CC=C2N1NC(=O)C1=CC(=C(Cl)C=C1)S(N)(=O)=O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-0409000000-d685a9109a710f4213f0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0109000000-86beb71064c361bcdbe9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0903000000-d1fe2c75495a9464c4df
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ot-0409000000-d84fcfa1920cb43337a5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-9610000000-1832f93e8305dacda3c1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001u-2930000000-e6bf44603780883e1bb5
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-174.16743
predicted
DeepCCS 1.0 (2019)
[M+H]+176.52544
predicted
DeepCCS 1.0 (2019)
[M+Na]+182.89244
predicted
DeepCCS 1.0 (2019)
ChemSpider
41622
ChEBI
143386
ZINC
ZINC000001999071
Predicted Properties
PropertyValueSource
Water Solubility0.0363 mg/mLALOGPS
logP2.65ALOGPS
logP2.08Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)8.84Chemaxon
pKa (Strongest Basic)-8.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area94.19 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity94.2 m3·mol-1Chemaxon
Polarizability35.81 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon