2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine

C13H12BrNO3S — CID 71917731

IUPAC2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine
SMILESCOc1ccc(Br)cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C13H12BrNO3S/c1-18-12-6-5-11(14)8-10(12)9-19(16,17)13-4-2-3-7-15-13/h2-8H,9H2,1H3
InChIKeyBOXIGKXQNVJFCI-UHFFFAOYSA-N
MW342.21 g/mol
LogP2.83
Rot. Bonds4

About 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine

2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine (PubChem CID 71917731) has the molecular formula C13H12BrNO3S and a molecular weight of 342.21 g/mol. Its IUPAC name is 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine.

Molecular Properties

Compound Name2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine
PubChem CID71917731
Molecular FormulaC13H12BrNO3S
Molecular Weight342.21 g/mol
Exact Mass340.97
IUPAC Name2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine
SMILESCOc1ccc(Br)cc1CS(=O)(=O)c1ccccn1
InChIInChI=1S/C13H12BrNO3S/c1-18-12-6-5-11(14)8-10(12)9-19(16,17)13-4-2-3-7-15-13/h2-8H,9H2,1H3
InChIKeyBOXIGKXQNVJFCI-UHFFFAOYSA-N
XLogP2.83
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methoxy-5-nitrophenyl)methylsulfonyl]pyridine
CID 21438610
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3-[(3-bromophenyl)sulfonylmethyl]-4-methoxyaniline
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5-bromo-2-methoxy-N-(2-pyridin-2-ylethyl)benzenesulfonamide
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1-[(5-bromo-2-methoxyphenyl)methyl]imidazole-4-sulfonamide
CID 81340545
4-bromo-1-methoxy-2-[(3-methoxyphenoxy)methyl]benzene
CID 60666586
N-[(5-bromo-2-methoxyphenyl)methyl]-2-methylsulfonylaniline
CID 43724648
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
methyl 4-(pyridin-2-ylsulfonylmethyl)benzoate
CID 66877242
2-[(5-bromo-2-methoxyphenyl)methoxy]benzaldehyde
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4-bromo-2-(chloromethyl)-1-[(2-methoxyphenyl)methoxy]benzene
CID 55225136

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine?
The IUPAC name of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine (CID 71917731) is 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine.
What is the SMILES notation for 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine?
The canonical SMILES for 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine is COc1ccc(Br)cc1CS(=O)(=O)c1ccccn1.
What is the InChIKey of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine?
The InChIKey is BOXIGKXQNVJFCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3S/c1-18-12-6-5-11(14)8-10(12)9-19(16,17)13-4-2-3-7-15-13/h2-8H,9H2,1H3.
What are the key properties of 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine?
2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine has a molecular weight of 342.21 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-methoxyphenyl)methylsulfonyl]pyridine is sourced from PubChem (CID 71917731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).