4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid

C17H18FN3O6S — CID 67156265

IUPAC4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccn(S(=O)(=O)c3cccc(F)c3)c(=O)c2O)CC1
InChIInChI=1S/C17H18FN3O6S/c18-13-2-1-3-14(10-13)28(26,27)21-5-4-12(15(22)16(21)23)11-19-6-8-20(9-7-19)17(24)25/h1-5,10,22H,6-9,11H2,(H,24,25)
InChIKeyYJYMVQRZIQHZIJ-UHFFFAOYSA-N
MW411.41 g/mol
LogP0.73
Rot. Bonds4

About 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid

4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67156265) has the molecular formula C17H18FN3O6S and a molecular weight of 411.41 g/mol. Its IUPAC name is 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
PubChem CID67156265
Molecular FormulaC17H18FN3O6S
Molecular Weight411.41 g/mol
Exact Mass411.09
IUPAC Name4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(Cc2ccn(S(=O)(=O)c3cccc(F)c3)c(=O)c2O)CC1
InChIInChI=1S/C17H18FN3O6S/c18-13-2-1-3-14(10-13)28(26,27)21-5-4-12(15(22)16(21)23)11-19-6-8-20(9-7-19)17(24)25/h1-5,10,22H,6-9,11H2,(H,24,25)
InChIKeyYJYMVQRZIQHZIJ-UHFFFAOYSA-N
XLogP0.73
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid (CID 67156265) is 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(Cc2ccn(S(=O)(=O)c3cccc(F)c3)c(=O)c2O)CC1.
What is the InChIKey of 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is YJYMVQRZIQHZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O6S/c18-13-2-1-3-14(10-13)28(26,27)21-5-4-12(15(22)16(21)23)11-19-6-8-20(9-7-19)17(24)25/h1-5,10,22H,6-9,11H2,(H,24,25).
What are the key properties of 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 411.41 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(3-fluorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67156265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).