2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

C11H13ClN2O3S — CID 4605115

IUPAC2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O3S/c1-14(8-4-6-18(16,17)7-8)11(15)9-3-2-5-13-10(9)12/h2-3,5,8H,4,6-7H2,1H3
InChIKeyBCTBJARGQFGCLW-UHFFFAOYSA-N
MW288.76 g/mol
LogP0.99
Rot. Bonds2

About 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide

2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (PubChem CID 4605115) has the molecular formula C11H13ClN2O3S and a molecular weight of 288.76 g/mol. Its IUPAC name is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
PubChem CID4605115
Molecular FormulaC11H13ClN2O3S
Molecular Weight288.76 g/mol
Exact Mass288.03
IUPAC Name2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
SMILESCN(C(=O)c1cccnc1Cl)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13ClN2O3S/c1-14(8-4-6-18(16,17)7-8)11(15)9-3-2-5-13-10(9)12/h2-3,5,8H,4,6-7H2,1H3
InChIKeyBCTBJARGQFGCLW-UHFFFAOYSA-N
XLogP0.99
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.76
LogP ≤ 50.99
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

2-chloro-N-cycloheptyl-N-methylpyridine-3-carboxamide
CID 43409219
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 60742706
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methyl-3-nitropyridine-4-carboxamide
CID 64865935
N-(2-chloro-3-pyridinyl)-N'-(1,1-dioxothiolan-3-yl)-N'-methyloxamide
CID 108520426
3-amino-2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylbenzamide
CID 112575061
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
N-(1,1-dioxothiolan-3-yl)-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380416
2-(2,5-dimethylphenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide
CID 24679523
2-benzoyl-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7173985
1-N-[(3R)-1,1-dioxothiolan-3-yl]-4-N-[(3S)-1,1-dioxothiolan-3-yl]-1-N,4-N-dimethylbenzene-1,4-dicarboxamide
CID 27279993
2-chloro-N-methyl-N-(1-propylpiperidin-4-yl)pyridine-3-carboxamide
CID 61051848
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-nitrobenzamide
CID 7259784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The IUPAC name of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide (CID 4605115) is 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide.
What is the SMILES notation for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The canonical SMILES for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is CN(C(=O)c1cccnc1Cl)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
The InChIKey is BCTBJARGQFGCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3S/c1-14(8-4-6-18(16,17)7-8)11(15)9-3-2-5-13-10(9)12/h2-3,5,8H,4,6-7H2,1H3.
What are the key properties of 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide?
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide has a molecular weight of 288.76 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 4605115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).