N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide

C12H7BrClN3O2S2 — CID 61300831

IUPACN-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2s1)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H7BrClN3O2S2/c13-7-5-10(11(14)15-6-7)21(18,19)17-12-16-8-3-1-2-4-9(8)20-12/h1-6H,(H,16,17)
InChIKeyMLGVWGBHPHLNMK-UHFFFAOYSA-N
MW404.70 g/mol
LogP3.91
Rot. Bonds3

About N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide

N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide (PubChem CID 61300831) has the molecular formula C12H7BrClN3O2S2 and a molecular weight of 404.70 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide
PubChem CID61300831
Molecular FormulaC12H7BrClN3O2S2
Molecular Weight404.70 g/mol
Exact Mass402.89
IUPAC NameN-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide
SMILESO=S(=O)(Nc1nc2ccccc2s1)c1cc(Br)cnc1Cl
InChIInChI=1S/C12H7BrClN3O2S2/c13-7-5-10(11(14)15-6-7)21(18,19)17-12-16-8-3-1-2-4-9(8)20-12/h1-6H,(H,16,17)
InChIKeyMLGVWGBHPHLNMK-UHFFFAOYSA-N
XLogP3.91
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.70
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
CID 60661212
N-(1H-benzimidazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide
CID 63563544
N-(1,3-benzothiazol-2-yl)-2-chloro-1,3-thiazole-5-sulfonamide
CID 43455882
N-(1,3-benzothiazol-2-yl)-4-chloro-2,5-dimethylbenzenesulfonamide
CID 19683407
N-(1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 893880
5-bromo-2-chloro-N-(2-chloro-6-methylphenyl)pyridine-3-sulfonamide
CID 66256091
N-(1-benzothiophen-5-yl)-5-bromo-2-chloropyridine-3-sulfonamide
CID 61300838
2-amino-N-(1,3-benzothiazol-2-yl)-5-fluorobenzenesulfonamide
CID 60986077
2-chloro-N-(6-methyl-1,3-benzothiazol-2-yl)pyridine-3-sulfonamide
CID 43415015
5-bromo-2-chloro-N-(3,5-dichloro-4-fluorophenyl)pyridine-3-sulfonamide
CID 107573401
5-bromo-2-chloro-N-methylpyridine-3-sulfonamide
CID 61059658
N-(6-bromo-1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 16934156

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide (CID 61300831) is N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide is O=S(=O)(Nc1nc2ccccc2s1)c1cc(Br)cnc1Cl.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide?
The InChIKey is MLGVWGBHPHLNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClN3O2S2/c13-7-5-10(11(14)15-6-7)21(18,19)17-12-16-8-3-1-2-4-9(8)20-12/h1-6H,(H,16,17).
What are the key properties of N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide?
N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide has a molecular weight of 404.70 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-5-bromo-2-chloropyridine-3-sulfonamide is sourced from PubChem (CID 61300831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).