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

C22H28N2O5S2 — CID 67414257

IUPAC2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C22H28N2O5S2/c1-22(2,3)19-13-16(10-12-24(19)21(26)27)30-17-9-11-23(20(25)14-17)15-5-7-18(8-6-15)31(4,28)29/h5-9,11,14,16,19H,10,12-13H2,1-4H3,(H,26,27)
InChIKeyTXUVMDPNXHKDOX-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.89
Rot. Bonds4

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

2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid (PubChem CID 67414257) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
PubChem CID67414257
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Name2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid
SMILESCC(C)(C)C1CC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O
InChIInChI=1S/C22H28N2O5S2/c1-22(2,3)19-13-16(10-12-24(19)21(26)27)30-17-9-11-23(20(25)14-17)15-5-7-18(8-6-15)31(4,28)29/h5-9,11,14,16,19H,10,12-13H2,1-4H3,(H,26,27)
InChIKeyTXUVMDPNXHKDOX-UHFFFAOYSA-N
XLogP3.89
TPSA96.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid (CID 67414257) is 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid is CC(C)(C)C1CC(Sc2ccn(-c3ccc(S(C)(=O)=O)cc3)c(=O)c2)CCN1C(=O)O.
What is the InChIKey of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
The InChIKey is TXUVMDPNXHKDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-22(2,3)19-13-16(10-12-24(19)21(26)27)30-17-9-11-23(20(25)14-17)15-5-7-18(8-6-15)31(4,28)29/h5-9,11,14,16,19H,10,12-13H2,1-4H3,(H,26,27).
What are the key properties of 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid?
2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid has a molecular weight of 464.61 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[[1-(4-methylsulfonylphenyl)-2-oxo-4-pyridinyl]sulfanyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 67414257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).