Metabolite N-debutyl-dronedarone

Name

N-debutyl-dronedarone

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

C3801M93QC

CAS number

Not Available

Weight

Average: 500.65
Monoisotopic: 500.234493441

Chemical Formula

C₂₇H₃₆N₂O₅S

InChI Key

IJVZZGIAELTWBB-UHFFFAOYSA-N

InChI

InChI=1S/C27H36N2O5S/c1-4-6-9-25-26(23-19-21(29-35(3,31)32)12-15-24(23)34-25)27(30)20-10-13-22(14-11-20)33-18-8-17-28-16-7-5-2/h10-15,19,28-29H,4-9,16-18H2,1-3H3

IUPAC Name

N-(2-butyl-3-{4-[3-(butylamino)propoxy]benzoyl}-1-benzofuran-5-yl)methanesulfonamide

SMILES

CCCCNCCCOC1=CC=C(C=C1)C(=O)C1=C(CCCC)OC2=C1C=C(NS(C)(=O)=O)C=C2

Reactions

Dronedarone

N-debutyl-dronedarone

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0udi-0000590000-7eda6461fd4da8a40ff3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0002-0002900000-902304613e9023f72196
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-000m-2108900000-88062abf99716e8d27ed
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0ug0-2108910000-53209feb82ff44ff1e95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0a4i-1009300000-260483bf04637454b235
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-007o-9221400000-b5496eda758ffa35a6e7

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	220.78337	predicted	DeepCCS 1.0 (2019)
[M+H]+	223.14137	predicted	DeepCCS 1.0 (2019)
[M+Na]+	229.23451	predicted	DeepCCS 1.0 (2019)

External Links

ChemSpider: 8430922
ZINC: ZINC000038432529

Predicted Properties

Property	Value	Source
Water Solubility	0.00357 mg/mL	ALOGPS
logP	5.06	ALOGPS
logP	3.54	Chemaxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	9.19	Chemaxon
pKa (Strongest Basic)	10.36	Chemaxon
Physiological Charge	1	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	2	Chemaxon
Polar Surface Area	97.64 Å²	Chemaxon
Rotatable Bond Count	14	Chemaxon
Refractivity	138.96 m³·mol^-1	Chemaxon
Polarizability	57.95 Å³	Chemaxon
Number of Rings	3	Chemaxon
Bioavailability	0	Chemaxon
Rule of Five	No	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	Yes	Chemaxon

Metabolite N-debutyl-dronedarone

Structure for N-debutyl-dronedarone

Collision Cross Sections (CCS)