2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide

C9H13Br2N3O2S — CID 102680182

IUPAC2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ncc(Br)cc1Br
InChIInChI=1S/C9H13Br2N3O2S/c1-12-17(15,16)3-2-13-6-9-8(11)4-7(10)5-14-9/h4-5,12-13H,2-3,6H2,1H3
InChIKeyGILSZURSLIFSGP-UHFFFAOYSA-N
MW387.10 g/mol
LogP1.25
Rot. Bonds6

About 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide

2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide (PubChem CID 102680182) has the molecular formula C9H13Br2N3O2S and a molecular weight of 387.10 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide
PubChem CID102680182
Molecular FormulaC9H13Br2N3O2S
Molecular Weight387.10 g/mol
Exact Mass384.91
IUPAC Name2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCNCc1ncc(Br)cc1Br
InChIInChI=1S/C9H13Br2N3O2S/c1-12-17(15,16)3-2-13-6-9-8(11)4-7(10)5-14-9/h4-5,12-13H,2-3,6H2,1H3
InChIKeyGILSZURSLIFSGP-UHFFFAOYSA-N
XLogP1.25
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.10
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-3-methyl-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 106337679
2-[(4,5-dibromothiophen-2-yl)methylamino]-N-methylethanesulfonamide
CID 106333932
6-[(3,5-dibromo-2-pyridinyl)methylamino]hexan-1-ol
CID 104573881
2-[(2-bromo-5-fluorophenyl)methylamino]-N-methylethanesulfonamide
CID 102675065
2-[2-[(3,5-dibromo-2-pyridinyl)methylamino]ethoxy]acetamide
CID 106236398
2-[(2-bromo-4,5-dimethoxyphenyl)methylamino]-N-methylethanesulfonamide
CID 102674833
5-bromo-2-(ethylamino)-N-[2-(methylsulfamoyl)ethyl]pyridine-3-carboxamide
CID 106342458
N-[(3,5-dibromo-2-pyridinyl)methyl]-2-(1,2,4-oxadiazol-3-yl)ethanamine
CID 114183499
1-(3,5-dibromo-2-pyridinyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 113428371
N-[(3,5-dibromo-2-pyridinyl)methyl]-2-thiophen-3-ylethanamine
CID 113393694
1-(3,5-dibromo-2-pyridinyl)-N-[(5-methyl-1,3-oxazol-2-yl)methyl]methanamine
CID 103275470
3,5-dibromo-2-(fluoromethyl)pyridine
CID 149128897

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide?
The IUPAC name of 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide (CID 102680182) is 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide is CNS(=O)(=O)CCNCc1ncc(Br)cc1Br.
What is the InChIKey of 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide?
The InChIKey is GILSZURSLIFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Br2N3O2S/c1-12-17(15,16)3-2-13-6-9-8(11)4-7(10)5-14-9/h4-5,12-13H,2-3,6H2,1H3.
What are the key properties of 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide?
2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide has a molecular weight of 387.10 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-pyridinyl)methylamino]-N-methylethanesulfonamide is sourced from PubChem (CID 102680182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).