2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine

C13H12BrNO2S — CID 511939

IUPAC2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(Cc2ccc(Br)cc2)nc1
InChIInChI=1S/C13H12BrNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKeyHCPCJVMCXYRLOI-UHFFFAOYSA-N
MW326.22 g/mol
LogP2.84
Rot. Bonds3

About 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine

2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine (PubChem CID 511939) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine
PubChem CID511939
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine
SMILESCS(=O)(=O)c1ccc(Cc2ccc(Br)cc2)nc1
InChIInChI=1S/C13H12BrNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3
InChIKeyHCPCJVMCXYRLOI-UHFFFAOYSA-N
XLogP2.84
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-5-methylsulfonylpyridine
CID 70661388
2-(5-bromo-2-pyridinyl)-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
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(5-methylsulfonyl-2-pyridinyl)methyl carbamate
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methyl 2-(5-methylsulfonyl-2-pyridinyl)acetate
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4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
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2-bromo-5-methylsulfonylpyrimidine
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N-[(4-bromophenyl)methyl]-N-methyl-1-(4-methylsulfonylphenyl)ethanamine
CID 46551617
2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole
CID 82562213
6-bromo-2-[(5-methylsulfonyl-2-pyridinyl)methylamino]-4-propan-2-ylpyrazino[2,3-b]pyrazin-3-one
CID 154986740
1-(5-bromo-2-pyridinyl)-N-methyl-3-methylsulfonylbutan-2-amine
CID 105036373
1-[(4-bromophenyl)methylsulfonyl]-4-methylbenzene
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2-(4-bromophenyl)-N-[1-(4-methylsulfonylphenyl)ethyl]acetamide
CID 18096212

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine?
The IUPAC name of 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine (CID 511939) is 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine.
What is the SMILES notation for 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine?
The canonical SMILES for 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine is CS(=O)(=O)c1ccc(Cc2ccc(Br)cc2)nc1.
What is the InChIKey of 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine?
The InChIKey is HCPCJVMCXYRLOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c1-18(16,17)13-7-6-12(15-9-13)8-10-2-4-11(14)5-3-10/h2-7,9H,8H2,1H3.
What are the key properties of 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine?
2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine has a molecular weight of 326.22 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methyl]-5-methylsulfonylpyridine is sourced from PubChem (CID 511939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).