ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

C19H21N3O5S — CID 2107828

IUPACethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-2-27-19(24)15-6-8-16(9-7-15)28(25,26)22-13-11-21(12-14-22)18(23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3
InChIKeyULPLIIAFXRIICA-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.40
Rot. Bonds5

About ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 2107828) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID2107828
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Nameethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1
InChIInChI=1S/C19H21N3O5S/c1-2-27-19(24)15-6-8-16(9-7-15)28(25,26)22-13-11-21(12-14-22)18(23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3
InChIKeyULPLIIAFXRIICA-UHFFFAOYSA-N
XLogP1.40
TPSA96.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate (CID 2107828) is ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=O)c3ccccn3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is ULPLIIAFXRIICA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-2-27-19(24)15-6-8-16(9-7-15)28(25,26)22-13-11-21(12-14-22)18(23)17-5-3-4-10-20-17/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 403.46 g/mol, XLogP of 1.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2107828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).