2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide

C9H11BrN2O2S — CID 103752757

IUPAC2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
SMILESCS(=O)CCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C9H11BrN2O2S/c1-15(14)5-4-12-9(13)7-2-3-11-8(10)6-7/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyMXTHKWXRLRZVQL-UHFFFAOYSA-N
MW291.17 g/mol
LogP0.95
Rot. Bonds4

About 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide

2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide (PubChem CID 103752757) has the molecular formula C9H11BrN2O2S and a molecular weight of 291.17 g/mol. Its IUPAC name is 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
PubChem CID103752757
Molecular FormulaC9H11BrN2O2S
Molecular Weight291.17 g/mol
Exact Mass289.97
IUPAC Name2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide
SMILESCS(=O)CCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C9H11BrN2O2S/c1-15(14)5-4-12-9(13)7-2-3-11-8(10)6-7/h2-3,6H,4-5H2,1H3,(H,12,13)
InChIKeyMXTHKWXRLRZVQL-UHFFFAOYSA-N
XLogP0.95
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.17
LogP ≤ 50.95
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-(4-methylsulfinylbutan-2-yl)pyridine-4-carboxamide
CID 103772020
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
2-bromo-N-hexylpyridine-4-carboxamide
CID 103752172
methyl 4-[(2-bromopyridine-4-carbonyl)amino]butanoate
CID 103752037
2-bromo-N-[4-(dimethylamino)butyl]pyridine-4-carboxamide
CID 103755357
4-(3-methylsulfinylpropylcarbamoyl)pyridine-2-carboxylic acid
CID 115730367
2-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]pyridine-4-carboxamide
CID 104693681
2-bromo-N-[2-(tert-butylamino)-2-oxoethyl]pyridine-4-carboxamide
CID 103752009
2-bromo-N-(2-methyl-2-methylsulfonylpropyl)pyridine-4-carboxamide
CID 113255247
2-bromo-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 103752224
3-bromo-5-chloro-N-(2-methylsulfinylethyl)benzamide
CID 103826990

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide (CID 103752757) is 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide is CS(=O)CCNC(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide?
The InChIKey is MXTHKWXRLRZVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O2S/c1-15(14)5-4-12-9(13)7-2-3-11-8(10)6-7/h2-3,6H,4-5H2,1H3,(H,12,13).
What are the key properties of 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide?
2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide has a molecular weight of 291.17 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-methylsulfinylethyl)pyridine-4-carboxamide is sourced from PubChem (CID 103752757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).