2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide

C11H15BrN2O2S — CID 103772020

IUPAC2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
SMILESCC(CCS(C)=O)NC(=O)c1ccnc(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-8(4-6-17(2)16)14-11(15)9-3-5-13-10(12)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,14,15)
InChIKeyOSTOLWIYYCLGGG-UHFFFAOYSA-N
MW319.22 g/mol
LogP1.73
Rot. Bonds5

About 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide

2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide (PubChem CID 103772020) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
PubChem CID103772020
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
SMILESCC(CCS(C)=O)NC(=O)c1ccnc(Br)c1
InChIInChI=1S/C11H15BrN2O2S/c1-8(4-6-17(2)16)14-11(15)9-3-5-13-10(12)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,14,15)
InChIKeyOSTOLWIYYCLGGG-UHFFFAOYSA-N
XLogP1.73
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-butan-2-ylpyridine-4-carboxamide
CID 103751691
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
CID 103752757
2-bromo-N-(1-thiophen-2-ylpropan-2-yl)pyridine-4-carboxamide
CID 103752713
2-bromo-N-pentan-3-ylpyridine-4-carboxamide
CID 103751828
2-bromo-N-(4-methylsulfinylbutan-2-yl)furan-3-carboxamide
CID 106854364
3-amino-4-methyl-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 113493365
6-chloro-N-(4-methylsulfinylbutan-2-yl)pyridine-3-carboxamide
CID 115673226
4-bromo-2,6-difluoro-N-(4-methylsulfinylbutan-2-yl)benzamide
CID 115687743
(2R)-2-[(2-bromopyridine-4-carbonyl)amino]butanoic acid
CID 103804471
2-bromo-N-[1-(4-methylphenyl)ethyl]pyridine-4-carboxamide
CID 103754299
(2S)-2-[(2-bromopyridine-4-carbonyl)amino]butanedioic acid
CID 114037388
5-bromo-N-(4-methylsulfinylbutan-2-yl)furan-2-carboxamide
CID 115667810

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide (CID 103772020) is 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide is CC(CCS(C)=O)NC(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide?
The InChIKey is OSTOLWIYYCLGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8(4-6-17(2)16)14-11(15)9-3-5-13-10(12)7-9/h3,5,7-8H,4,6H2,1-2H3,(H,14,15).
What are the key properties of 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide?
2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide has a molecular weight of 319.22 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide is sourced from PubChem (CID 103772020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).