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

C21H26N2O5S2 — CID 67414135

IUPAC4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C21H26N2O5S2/c1-14(2)19-12-16(9-11-23(19)21(25)26)29-17-8-10-22(20(24)13-17)15-4-6-18(7-5-15)30(3,27)28/h4-8,10,13-14,16,19H,9,11-12H2,1-3H3,(H,25,26)
InChIKeyVLDMCJHUMGDGOZ-UHFFFAOYSA-N
MW450.58 g/mol
LogP3.50
Rot. Bonds5

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

4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid (PubChem CID 67414135) has the molecular formula C21H26N2O5S2 and a molecular weight of 450.58 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid
PubChem CID67414135
Molecular FormulaC21H26N2O5S2
Molecular Weight450.58 g/mol
Exact Mass450.13
IUPAC Name4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid
SMILESCC(C)C1CC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C21H26N2O5S2/c1-14(2)19-12-16(9-11-23(19)21(25)26)29-17-8-10-22(20(24)13-17)15-4-6-18(7-5-15)30(3,27)28/h4-8,10,13-14,16,19H,9,11-12H2,1-3H3,(H,25,26)
InChIKeyVLDMCJHUMGDGOZ-UHFFFAOYSA-N
XLogP3.50
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 53.50
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]-2-propan-2-ylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid (CID 67414135) is 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid is CC(C)C1CC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O.
What is the InChIKey of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
The InChIKey is VLDMCJHUMGDGOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S2/c1-14(2)19-12-16(9-11-23(19)21(25)26)29-17-8-10-22(20(24)13-17)15-4-6-18(7-5-15)30(3,27)28/h4-8,10,13-14,16,19H,9,11-12H2,1-3H3,(H,25,26).
What are the key properties of 4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid?
4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]-2-propan-2-ylpiperidine-1-carboxylic acid has a molecular weight of 450.58 g/mol, XLogP of 3.50, 5 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]-2-propan-2-ylpiperidine-1-carboxylic acid is sourced from PubChem (CID 67414135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).