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

C21H26ClN3O6S — CID 52933737

IUPACtert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(S(=O)(=O)c3cccc(Cl)c3)c(=O)c2O)CC1
InChIInChI=1S/C21H26ClN3O6S/c1-21(2,3)31-20(28)24-11-9-23(10-12-24)14-15-7-8-25(19(27)18(15)26)32(29,30)17-6-4-5-16(22)13-17/h4-8,13,26H,9-12,14H2,1-3H3
InChIKeyBORNFIMCDFDHFX-UHFFFAOYSA-N
MW483.97 g/mol
LogP2.50
Rot. Bonds4

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

tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (PubChem CID 52933737) has the molecular formula C21H26ClN3O6S and a molecular weight of 483.97 g/mol. Its IUPAC name is tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
PubChem CID52933737
Molecular FormulaC21H26ClN3O6S
Molecular Weight483.97 g/mol
Exact Mass483.12
IUPAC Nametert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccn(S(=O)(=O)c3cccc(Cl)c3)c(=O)c2O)CC1
InChIInChI=1S/C21H26ClN3O6S/c1-21(2,3)31-20(28)24-11-9-23(10-12-24)14-15-7-8-25(19(27)18(15)26)32(29,30)17-6-4-5-16(22)13-17/h4-8,13,26H,9-12,14H2,1-3H3
InChIKeyBORNFIMCDFDHFX-UHFFFAOYSA-N
XLogP2.50
TPSA109.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.97
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate (CID 52933737) is tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccn(S(=O)(=O)c3cccc(Cl)c3)c(=O)c2O)CC1.
What is the InChIKey of tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
The InChIKey is BORNFIMCDFDHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O6S/c1-21(2,3)31-20(28)24-11-9-23(10-12-24)14-15-7-8-25(19(27)18(15)26)32(29,30)17-6-4-5-16(22)13-17/h4-8,13,26H,9-12,14H2,1-3H3.
What are the key properties of tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate has a molecular weight of 483.97 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[1-(3-chlorophenyl)sulfonyl-3-hydroxy-2-oxo-4-pyridinyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 52933737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).