3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide

C13H14BrN3O2S — CID 115937915

IUPAC3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(NCc2cccc(Br)n2)c1
InChIInChI=1S/C13H14BrN3O2S/c1-15-20(18,19)12-6-2-4-10(8-12)16-9-11-5-3-7-13(14)17-11/h2-8,15-16H,9H2,1H3
InChIKeyYZJWLWFOIRMDJQ-UHFFFAOYSA-N
MW356.25 g/mol
LogP2.36
Rot. Bonds5

About 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide

3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide (PubChem CID 115937915) has the molecular formula C13H14BrN3O2S and a molecular weight of 356.25 g/mol. Its IUPAC name is 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
PubChem CID115937915
Molecular FormulaC13H14BrN3O2S
Molecular Weight356.25 g/mol
Exact Mass355.00
IUPAC Name3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(NCc2cccc(Br)n2)c1
InChIInChI=1S/C13H14BrN3O2S/c1-15-20(18,19)12-6-2-4-10(8-12)16-9-11-5-3-7-13(14)17-11/h2-8,15-16H,9H2,1H3
InChIKeyYZJWLWFOIRMDJQ-UHFFFAOYSA-N
XLogP2.36
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.25
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide
CID 115938117
3-[(2,6-difluorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688489
3-(benzylamino)-N-methylbenzenesulfonamide
CID 43688532
3-[(2,6-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688530
3-[(3-bromo-4-methylphenyl)methylamino]-N-methylbenzenesulfonamide
CID 105401205
3-[(3-bromofuran-2-yl)methylamino]-N-methylbenzenesulfonamide
CID 106885167
4-[(6-bromo-2-pyridinyl)methylamino]benzenesulfonamide
CID 112581748
3-[(3,4-dichlorophenyl)methylamino]-N-methylbenzenesulfonamide
CID 43688481
N-[(6-bromo-2-pyridinyl)methyl]-3-[(dimethylamino)methyl]aniline
CID 112581995
N-[(6-bromo-2-pyridinyl)methyl]-3-ethoxyaniline
CID 112582167
3-(furan-2-ylmethylamino)-N-methylbenzenesulfonamide
CID 43688507
3-[(1-ethylpyrrol-3-yl)methylamino]-N-methylbenzenesulfonamide
CID 66416292

Frequently Asked Questions

What is the IUPAC name of 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide?
The IUPAC name of 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide (CID 115937915) is 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide?
The canonical SMILES for 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide is CNS(=O)(=O)c1cccc(NCc2cccc(Br)n2)c1.
What is the InChIKey of 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide?
The InChIKey is YZJWLWFOIRMDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O2S/c1-15-20(18,19)12-6-2-4-10(8-12)16-9-11-5-3-7-13(14)17-11/h2-8,15-16H,9H2,1H3.
What are the key properties of 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide?
3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide has a molecular weight of 356.25 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-bromo-2-pyridinyl)methylamino]-N-methylbenzenesulfonamide is sourced from PubChem (CID 115937915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).