5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide

C12H18BrClN2O2S2 — CID 103698220

IUPAC5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide
SMILESCCC(CC)(CNS(=O)(=O)c1cc(Br)cnc1Cl)SC
InChIInChI=1S/C12H18BrClN2O2S2/c1-4-12(5-2,19-3)8-16-20(17,18)10-6-9(13)7-15-11(10)14/h6-7,16H,4-5,8H2,1-3H3
InChIKeyBJJRXHDYPLVJJV-UHFFFAOYSA-N
MW401.78 g/mol
LogP3.70
Rot. Bonds7

About 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide

5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide (PubChem CID 103698220) has the molecular formula C12H18BrClN2O2S2 and a molecular weight of 401.78 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide
PubChem CID103698220
Molecular FormulaC12H18BrClN2O2S2
Molecular Weight401.78 g/mol
Exact Mass399.97
IUPAC Name5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide
SMILESCCC(CC)(CNS(=O)(=O)c1cc(Br)cnc1Cl)SC
InChIInChI=1S/C12H18BrClN2O2S2/c1-4-12(5-2,19-3)8-16-20(17,18)10-6-9(13)7-15-11(10)14/h6-7,16H,4-5,8H2,1-3H3
InChIKeyBJJRXHDYPLVJJV-UHFFFAOYSA-N
XLogP3.70
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.78
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-chloro-N-(2,3,3-trimethylbutyl)pyridine-3-sulfonamide
CID 78966663
5-bromo-2-chloro-N-(2-methylbutyl)pyridine-3-sulfonamide
CID 62693299
5-bromo-2-chloro-N-(3-methylsulfanylbutyl)pyridine-3-sulfonamide
CID 115604204
5-bromo-2-chloro-N-methylpyridine-3-sulfonamide
CID 61059658
5-bromo-2-chloro-N-(3-methyl-2-propan-2-ylbutyl)pyridine-3-sulfonamide
CID 102904953
5-bromo-2-chloro-N-(1-methylsulfanylbutan-2-yl)pyridine-3-sulfonamide
CID 115899532
methyl 2-[(5-bromo-2-chloro-3-pyridinyl)sulfonylamino]acetate
CID 61060282
5-bromo-2-chloro-N-(3-methylbut-2-enyl)pyridine-3-sulfonamide
CID 103526952
5-bromo-2-chloro-N-(3-methylsulfonylpropyl)pyridine-3-sulfonamide
CID 61301034
5-bromo-2-chloro-N-[(4-ethylcyclohexyl)methyl]pyridine-3-sulfonamide
CID 63494942
5-bromo-2-chloro-N-(3-hydroxy-2-methylpropyl)pyridine-3-sulfonamide
CID 65035841
5-bromo-2-chloro-N-pent-1-yn-3-ylpyridine-3-sulfonamide
CID 106898775

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide?
The IUPAC name of 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide (CID 103698220) is 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide.
What is the SMILES notation for 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide?
The canonical SMILES for 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide is CCC(CC)(CNS(=O)(=O)c1cc(Br)cnc1Cl)SC.
What is the InChIKey of 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide?
The InChIKey is BJJRXHDYPLVJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrClN2O2S2/c1-4-12(5-2,19-3)8-16-20(17,18)10-6-9(13)7-15-11(10)14/h6-7,16H,4-5,8H2,1-3H3.
What are the key properties of 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide?
5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide has a molecular weight of 401.78 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-N-(2-ethyl-2-methylsulfanylbutyl)pyridine-3-sulfonamide is sourced from PubChem (CID 103698220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).