5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide

C14H12BrN3O6S — CID 166396670

IUPAC5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide
SMILESCOc1ncc(C(=O)NS(=O)(=O)c2cc(C)ccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12BrN3O6S/c1-8-3-4-11(18(20)21)12(5-8)25(22,23)17-13(19)9-6-10(15)14(24-2)16-7-9/h3-7H,1-2H3,(H,17,19)
InChIKeyXLAUGLJRHWRJPG-UHFFFAOYSA-N
MW430.24 g/mol
LogP2.19
Rot. Bonds5

About 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide

5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide (PubChem CID 166396670) has the molecular formula C14H12BrN3O6S and a molecular weight of 430.24 g/mol. Its IUPAC name is 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide.

Molecular Properties

Compound Name5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide
PubChem CID166396670
Molecular FormulaC14H12BrN3O6S
Molecular Weight430.24 g/mol
Exact Mass428.96
IUPAC Name5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide
SMILESCOc1ncc(C(=O)NS(=O)(=O)c2cc(C)ccc2[N+](=O)[O-])cc1Br
InChIInChI=1S/C14H12BrN3O6S/c1-8-3-4-11(18(20)21)12(5-8)25(22,23)17-13(19)9-6-10(15)14(24-2)16-7-9/h3-7H,1-2H3,(H,17,19)
InChIKeyXLAUGLJRHWRJPG-UHFFFAOYSA-N
XLogP2.19
TPSA128.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.24
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide?
The IUPAC name of 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide (CID 166396670) is 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide.
What is the SMILES notation for 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide?
The canonical SMILES for 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide is COc1ncc(C(=O)NS(=O)(=O)c2cc(C)ccc2[N+](=O)[O-])cc1Br.
What is the InChIKey of 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide?
The InChIKey is XLAUGLJRHWRJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O6S/c1-8-3-4-11(18(20)21)12(5-8)25(22,23)17-13(19)9-6-10(15)14(24-2)16-7-9/h3-7H,1-2H3,(H,17,19).
What are the key properties of 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide?
5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide has a molecular weight of 430.24 g/mol, XLogP of 2.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methoxy-N-(5-methyl-2-nitrophenyl)sulfonylpyridine-3-carboxamide is sourced from PubChem (CID 166396670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).