5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid

C12H15N3O5S — CID 60725146

IUPAC5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C12H15N3O5S/c1-21(19,20)15-6-4-14(5-7-15)11(16)9-2-3-10(12(17)18)13-8-9/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyNRMXOBHLPFYTLT-UHFFFAOYSA-N
MW313.33 g/mol
LogP-0.50
Rot. Bonds3

About 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid

5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid (PubChem CID 60725146) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
PubChem CID60725146
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC Name5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid
SMILESCS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C12H15N3O5S/c1-21(19,20)15-6-4-14(5-7-15)11(16)9-2-3-10(12(17)18)13-8-9/h2-3,8H,4-7H2,1H3,(H,17,18)
InChIKeyNRMXOBHLPFYTLT-UHFFFAOYSA-N
XLogP-0.50
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 5-0.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilinopyrimidin-5-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 74240836
5-(4-hydroxypiperidine-1-carbonyl)pyridine-2-carboxylic acid
CID 43414812
[6-(pyrrolidine-1-carbonyl)-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 3487323
(4-methylsulfonylpiperazin-1-yl)-(4-phenoxyphenyl)methanone
CID 24517801
(2-anilinopyrimidin-5-yl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 74232162
(4-aminophenyl)-(4-methylsulfonyl-1,4-diazepan-1-yl)methanone
CID 119702202
(6-chloropyrazin-2-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 106550918
1-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)pyridin-2-one
CID 75461426
(6-chloropyridazin-3-yl)-(4-methylsulfonylpiperazin-1-yl)methanone
CID 61042497
5-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-2-carboxylic acid
CID 83971695
5-[5-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridine-2-carboxylic acid
CID 120913784
5-[3-(ethylsulfamoyl)pyrrolidine-1-carbonyl]pyridine-2-carboxylic acid
CID 120552033

Frequently Asked Questions

What is the IUPAC name of 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid (CID 60725146) is 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid is CS(=O)(=O)N1CCN(C(=O)c2ccc(C(=O)O)nc2)CC1.
What is the InChIKey of 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid?
The InChIKey is NRMXOBHLPFYTLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-21(19,20)15-6-4-14(5-7-15)11(16)9-2-3-10(12(17)18)13-8-9/h2-3,8H,4-7H2,1H3,(H,17,18).
What are the key properties of 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid?
5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid has a molecular weight of 313.33 g/mol, XLogP of -0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methylsulfonylpiperazine-1-carbonyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 60725146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).