N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide

C13H22BrN3O2S — CID 106076811

IUPACN-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ncc(Br)cc1C
InChIInChI=1S/C13H22BrN3O2S/c1-3-6-15-7-4-5-8-20(18,19)17-13-11(2)9-12(14)10-16-13/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeySJDKQGRPALAJOC-UHFFFAOYSA-N
MW364.31 g/mol
LogP2.67
Rot. Bonds9

About N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide

N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide (PubChem CID 106076811) has the molecular formula C13H22BrN3O2S and a molecular weight of 364.31 g/mol. Its IUPAC name is N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide.

Molecular Properties

Compound NameN-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
PubChem CID106076811
Molecular FormulaC13H22BrN3O2S
Molecular Weight364.31 g/mol
Exact Mass363.06
IUPAC NameN-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
SMILESCCCNCCCCS(=O)(=O)Nc1ncc(Br)cc1C
InChIInChI=1S/C13H22BrN3O2S/c1-3-6-15-7-4-5-8-20(18,19)17-13-11(2)9-12(14)10-16-13/h9-10,15H,3-8H2,1-2H3,(H,16,17)
InChIKeySJDKQGRPALAJOC-UHFFFAOYSA-N
XLogP2.67
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.31
LogP ≤ 52.67
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

N-(5-bromo-3-methyl-2-pyridinyl)-4-(ethylamino)butane-1-sulfonamide
CID 106076772
N-(3-bromo-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106062206
N-(5-bromo-3-methyl-2-pyridinyl)-2-phenylethanesulfonamide
CID 81422841
3-(propylamino)-N-(2,4,6-tribromophenyl)propane-1-sulfonamide
CID 106002412
N-(5-bromo-4-fluoro-2-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106087809
N-(2-bromo-5-chloro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106078956
N-(2-bromo-5-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 106076580
2-[(5-bromo-3-methyl-2-pyridinyl)amino]-N-methylethanesulfonamide
CID 106337679
N-(3-chloro-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide
CID 106086632
N-(3-fluoro-4-methylphenyl)-4-(propylamino)butane-1-sulfonamide
CID 107478266
N-(2,6-dibromophenyl)-3-(propylamino)propane-1-sulfonamide
CID 106088845
N-(2,6-dichloro-4-fluorophenyl)-4-(propylamino)butane-1-sulfonamide
CID 106075621

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The IUPAC name of N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide (CID 106076811) is N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide.
What is the SMILES notation for N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The canonical SMILES for N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide is CCCNCCCCS(=O)(=O)Nc1ncc(Br)cc1C.
What is the InChIKey of N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
The InChIKey is SJDKQGRPALAJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O2S/c1-3-6-15-7-4-5-8-20(18,19)17-13-11(2)9-12(14)10-16-13/h9-10,15H,3-8H2,1-2H3,(H,16,17).
What are the key properties of N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide?
N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide has a molecular weight of 364.31 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-3-methyl-2-pyridinyl)-4-(propylamino)butane-1-sulfonamide is sourced from PubChem (CID 106076811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).