3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide

C12H14Cl2N2O3S — CID 60716770

IUPAC3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-2-16(8-5-6-20(18,19)7-8)12(17)11-9(13)3-4-10(14)15-11/h3-4,8H,2,5-7H2,1H3
InChIKeyJBXSOSUDIJECQD-UHFFFAOYSA-N
MW337.23 g/mol
LogP2.04
Rot. Bonds3

About 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide

3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide (PubChem CID 60716770) has the molecular formula C12H14Cl2N2O3S and a molecular weight of 337.23 g/mol. Its IUPAC name is 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
PubChem CID60716770
Molecular FormulaC12H14Cl2N2O3S
Molecular Weight337.23 g/mol
Exact Mass336.01
IUPAC Name3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide
SMILESCCN(C(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H14Cl2N2O3S/c1-2-16(8-5-6-20(18,19)7-8)12(17)11-9(13)3-4-10(14)15-11/h3-4,8H,2,5-7H2,1H3
InChIKeyJBXSOSUDIJECQD-UHFFFAOYSA-N
XLogP2.04
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.23
LogP ≤ 52.04
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

3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 43410881
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 24979818
N-(1,1-dioxothiolan-3-yl)-N-ethyl-3-methylquinoxaline-2-carboxamide
CID 110853820
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyridine-2-carboxamide
CID 110697417
2-amino-3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 115540234
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzamide
CID 18573581
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-5-methyl-2-phenyl-1H-imidazole-4-carboxamide
CID 96574310
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylbenzamide
CID 7259739
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylnaphthalene-2-carboxamide
CID 9245593
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(methylamino)pyridine-2-carboxamide
CID 62179492
2-(diethylamino)-N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-methylpyrimidine-4-carboxamide
CID 109331915
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,2,2-trifluoroacetamide
CID 63374753

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide (CID 60716770) is 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide is CCN(C(=O)c1nc(Cl)ccc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide?
The InChIKey is JBXSOSUDIJECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O3S/c1-2-16(8-5-6-20(18,19)7-8)12(17)11-9(13)3-4-10(14)15-11/h3-4,8H,2,5-7H2,1H3.
What are the key properties of 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide?
3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide has a molecular weight of 337.23 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-2-carboxamide is sourced from PubChem (CID 60716770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).