4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid

C18H20N2O5S2 — CID 57468353

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(SC3CCN(C(=O)O)CC3)cc2=O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-27(24,25)16-4-2-13(3-5-16)20-11-8-15(12-17(20)21)26-14-6-9-19(10-7-14)18(22)23/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyRTJVEVUTIRSQAO-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.48
Rot. Bonds4

About 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid (PubChem CID 57468353) has the molecular formula C18H20N2O5S2 and a molecular weight of 408.50 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
PubChem CID57468353
Molecular FormulaC18H20N2O5S2
Molecular Weight408.50 g/mol
Exact Mass408.08
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-n2ccc(SC3CCN(C(=O)O)CC3)cc2=O)cc1
InChIInChI=1S/C18H20N2O5S2/c1-27(24,25)16-4-2-13(3-5-16)20-11-8-15(12-17(20)21)26-14-6-9-19(10-7-14)18(22)23/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,23)
InChIKeyRTJVEVUTIRSQAO-UHFFFAOYSA-N
XLogP2.48
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid (CID 57468353) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid is CS(=O)(=O)c1ccc(-n2ccc(SC3CCN(C(=O)O)CC3)cc2=O)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
The InChIKey is RTJVEVUTIRSQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O5S2/c1-27(24,25)16-4-2-13(3-5-16)20-11-8-15(12-17(20)21)26-14-6-9-19(10-7-14)18(22)23/h2-5,8,11-12,14H,6-7,9-10H2,1H3,(H,22,23).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid has a molecular weight of 408.50 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 57468353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).