5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid

C11H14BrN3O4S — CID 63005105

IUPAC5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ncc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C11H14BrN3O4S/c1-20(18,19)15-4-2-14(3-5-15)10-9(11(16)17)6-8(12)7-13-10/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyCMJNFACIESPUPG-UHFFFAOYSA-N
MW364.22 g/mol
LogP0.62
Rot. Bonds3

About 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid

5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid (PubChem CID 63005105) has the molecular formula C11H14BrN3O4S and a molecular weight of 364.22 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
PubChem CID63005105
Molecular FormulaC11H14BrN3O4S
Molecular Weight364.22 g/mol
Exact Mass362.99
IUPAC Name5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2ncc(Br)cc2C(=O)O)CC1
InChIInChI=1S/C11H14BrN3O4S/c1-20(18,19)15-4-2-14(3-5-15)10-9(11(16)17)6-8(12)7-13-10/h6-7H,2-5H2,1H3,(H,16,17)
InChIKeyCMJNFACIESPUPG-UHFFFAOYSA-N
XLogP0.62
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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5-bromo-2-(3-ethyl-4-methylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 55247393
3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
CID 107062567
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CID 81200282
5-bromo-2-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]pyridine-3-carboxylic acid
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CID 168691534
5-bromo-2-(3-ethylsulfonylthiomorpholin-4-yl)pyridine-3-carboxylic acid
CID 66377186
5-bromo-2-(2-methyl-3-oxopiperazin-1-yl)pyridine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid (CID 63005105) is 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid is CS(=O)(=O)N1CCN(c2ncc(Br)cc2C(=O)O)CC1.
What is the InChIKey of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid?
The InChIKey is CMJNFACIESPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O4S/c1-20(18,19)15-4-2-14(3-5-15)10-9(11(16)17)6-8(12)7-13-10/h6-7H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid?
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid has a molecular weight of 364.22 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid is sourced from PubChem (CID 63005105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).