5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide

C13H16Cl2N2O3S — CID 78789197

IUPAC5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N2O3S/c1-2-4-17(10-3-5-21(19,20)8-10)13(18)9-6-11(14)12(15)16-7-9/h6-7,10H,2-5,8H2,1H3
InChIKeyPJUPSGYYRLQBKZ-UHFFFAOYSA-N
MW351.26 g/mol
LogP2.43
Rot. Bonds4

About 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide

5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide (PubChem CID 78789197) has the molecular formula C13H16Cl2N2O3S and a molecular weight of 351.26 g/mol. Its IUPAC name is 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide.

Molecular Properties

Compound Name5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
PubChem CID78789197
Molecular FormulaC13H16Cl2N2O3S
Molecular Weight351.26 g/mol
Exact Mass350.03
IUPAC Name5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
SMILESCCCN(C(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H16Cl2N2O3S/c1-2-4-17(10-3-5-21(19,20)8-10)13(18)9-6-11(14)12(15)16-7-9/h6-7,10H,2-5,8H2,1H3
InChIKeyPJUPSGYYRLQBKZ-UHFFFAOYSA-N
XLogP2.43
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-N-(1,1-dioxothiolan-3-yl)-4-methoxy-N-propylbenzamide
CID 78816353
5-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-propylpyridine-3-carboxamide
CID 52892977
4-chloro-N-[2-[(4-chlorobenzoyl)-(1,1-dioxothiolan-3-yl)amino]ethyl]-N-(1,1-dioxothiolan-3-yl)benzamide
CID 102566638
N-butyl-N-(1,1-dioxothiolan-3-yl)-5-hydroxypyridine-3-carboxamide
CID 63858695
5-chloro-N-cyclopropyl-6-hydrazinyl-N-propylpyridine-3-carboxamide
CID 62243745
N-butyl-3-chloro-N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-propoxybenzamide
CID 55377242
6-[(1,1-dioxothiolan-3-yl)-propylcarbamoyl]pyridine-2-carboxylic acid
CID 119179508
6-(3-bromophenoxy)-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide
CID 55771012
5,6-dichloro-N-(2-hydroxyethyl)-N-propylpyridine-3-carboxamide
CID 60742567
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-4-iodobenzamide
CID 103221703
2-chloro-5-(dimethylsulfamoyl)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzamide
CID 8501587

Frequently Asked Questions

What is the IUPAC name of 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
The IUPAC name of 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide (CID 78789197) is 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide.
What is the SMILES notation for 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
The canonical SMILES for 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide is CCCN(C(=O)c1cnc(Cl)c(Cl)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
The InChIKey is PJUPSGYYRLQBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2N2O3S/c1-2-4-17(10-3-5-21(19,20)8-10)13(18)9-6-11(14)12(15)16-7-9/h6-7,10H,2-5,8H2,1H3.
What are the key properties of 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide?
5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide has a molecular weight of 351.26 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-propylpyridine-3-carboxamide is sourced from PubChem (CID 78789197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).