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

C11H14ClN3O4S — CID 107062567

IUPAC3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2nccc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C11H14ClN3O4S/c1-20(18,19)15-6-4-14(5-7-15)10-9(12)8(11(16)17)2-3-13-10/h2-3H,4-7H2,1H3,(H,16,17)
InChIKeyVNGHAPIZVNUXHV-UHFFFAOYSA-N
MW319.77 g/mol
LogP0.51
Rot. Bonds3

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

3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid (PubChem CID 107062567) has the molecular formula C11H14ClN3O4S and a molecular weight of 319.77 g/mol. Its IUPAC name is 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
PubChem CID107062567
Molecular FormulaC11H14ClN3O4S
Molecular Weight319.77 g/mol
Exact Mass319.04
IUPAC Name3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid
SMILESCS(=O)(=O)N1CCN(c2nccc(C(=O)O)c2Cl)CC1
InChIInChI=1S/C11H14ClN3O4S/c1-20(18,19)15-6-4-14(5-7-15)10-9(12)8(11(16)17)2-3-13-10/h2-3H,4-7H2,1H3,(H,16,17)
InChIKeyVNGHAPIZVNUXHV-UHFFFAOYSA-N
XLogP0.51
TPSA90.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.77
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid?
The IUPAC name of 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid (CID 107062567) is 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid is CS(=O)(=O)N1CCN(c2nccc(C(=O)O)c2Cl)CC1.
What is the InChIKey of 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid?
The InChIKey is VNGHAPIZVNUXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O4S/c1-20(18,19)15-6-4-14(5-7-15)10-9(12)8(11(16)17)2-3-13-10/h2-3H,4-7H2,1H3,(H,16,17).
What are the key properties of 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid?
3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid has a molecular weight of 319.77 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-(4-methylsulfonylpiperazin-1-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 107062567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).