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

C11H13BrN2O3S — CID 113343275

IUPAC6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cccc(Br)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c1-14(8-5-6-18(16,17)7-8)11(15)9-3-2-4-10(12)13-9/h2-4,8H,5-7H2,1H3
InChIKeyXINPFNFHIIGBNG-UHFFFAOYSA-N
MW333.21 g/mol
LogP1.10
Rot. Bonds2

About 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide

6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (PubChem CID 113343275) has the molecular formula C11H13BrN2O3S and a molecular weight of 333.21 g/mol. Its IUPAC name is 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
PubChem CID113343275
Molecular FormulaC11H13BrN2O3S
Molecular Weight333.21 g/mol
Exact Mass331.98
IUPAC Name6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
SMILESCN(C(=O)c1cccc(Br)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C11H13BrN2O3S/c1-14(8-5-6-18(16,17)7-8)11(15)9-3-2-4-10(12)13-9/h2-4,8H,5-7H2,1H3
InChIKeyXINPFNFHIIGBNG-UHFFFAOYSA-N
XLogP1.10
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.21
LogP ≤ 51.10
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

6-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 62240492
3-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259724
2-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylbenzamide
CID 7259715
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
N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(4-methylphenyl)-1,3-thiazole-4-carboxamide
CID 41075358
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
6-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-N-methylpyridazine-3-carboxamide
CID 113200172
N-(1,1-dioxothiolan-3-yl)-N,2-dimethyl-6-(3-methylanilino)pyrimidine-4-carboxamide
CID 109372557
5-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylfuran-2-carboxamide
CID 2337336
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-piperidin-1-ylpyrimidine-4-carboxamide
CID 109298262
N-[(3S)-1,1-dioxothiolan-3-yl]-1-methoxy-N-methylisoquinoline-3-carboxamide
CID 97314912
N-[(3R)-1,1-dioxothiolan-3-yl]-N,4-dimethylbenzamide
CID 7430109

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The IUPAC name of 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide (CID 113343275) is 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The canonical SMILES for 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is CN(C(=O)c1cccc(Br)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
The InChIKey is XINPFNFHIIGBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrN2O3S/c1-14(8-5-6-18(16,17)7-8)11(15)9-3-2-4-10(12)13-9/h2-4,8H,5-7H2,1H3.
What are the key properties of 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide?
6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide has a molecular weight of 333.21 g/mol, XLogP of 1.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 113343275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).