ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

C19H22ClN3O6S — CID 52933736

IUPACethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(S(=O)(=O)c3ccccc3Cl)c(=O)c2O)CC1
InChIInChI=1S/C19H22ClN3O6S/c1-2-29-19(26)22-11-9-21(10-12-22)13-14-7-8-23(18(25)17(14)24)30(27,28)16-6-4-3-5-15(16)20/h3-8,24H,2,9-13H2,1H3
InChIKeyKKZVFLHYLHDPFJ-UHFFFAOYSA-N
MW455.92 g/mol
LogP1.72
Rot. Bonds5

About ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate

ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 52933736) has the molecular formula C19H22ClN3O6S and a molecular weight of 455.92 g/mol. Its IUPAC name is ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID52933736
Molecular FormulaC19H22ClN3O6S
Molecular Weight455.92 g/mol
Exact Mass455.09
IUPAC Nameethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccn(S(=O)(=O)c3ccccc3Cl)c(=O)c2O)CC1
InChIInChI=1S/C19H22ClN3O6S/c1-2-29-19(26)22-11-9-21(10-12-22)13-14-7-8-23(18(25)17(14)24)30(27,28)16-6-4-3-5-15(16)20/h3-8,24H,2,9-13H2,1H3
InChIKeyKKZVFLHYLHDPFJ-UHFFFAOYSA-N
XLogP1.72
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.92
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 52933736) is ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccn(S(=O)(=O)c3ccccc3Cl)c(=O)c2O)CC1.
What is the InChIKey of ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is KKZVFLHYLHDPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O6S/c1-2-29-19(26)22-11-9-21(10-12-22)13-14-7-8-23(18(25)17(14)24)30(27,28)16-6-4-3-5-15(16)20/h3-8,24H,2,9-13H2,1H3.
What are the key properties of ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 455.92 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 52933736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).