ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate

C20H25N3O4S — CID 2520057

IUPACethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-2-27-20(24)18-3-5-19(6-4-18)28(25,26)23-15-13-22(14-16-23)12-9-17-7-10-21-11-8-17/h3-8,10-11H,2,9,12-16H2,1H3
InChIKeyQIRMSBXEZOJOGU-UHFFFAOYSA-N
MW403.50 g/mol
LogP1.81
Rot. Bonds7

About ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 2520057) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID2520057
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nameethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1
InChIInChI=1S/C20H25N3O4S/c1-2-27-20(24)18-3-5-19(6-4-18)28(25,26)23-15-13-22(14-16-23)12-9-17-7-10-21-11-8-17/h3-8,10-11H,2,9,12-16H2,1H3
InChIKeyQIRMSBXEZOJOGU-UHFFFAOYSA-N
XLogP1.81
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate (CID 2520057) is ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCc3ccncc3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is QIRMSBXEZOJOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-2-27-20(24)18-3-5-19(6-4-18)28(25,26)23-15-13-22(14-16-23)12-9-17-7-10-21-11-8-17/h3-8,10-11H,2,9,12-16H2,1H3.
What are the key properties of ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 403.50 g/mol, XLogP of 1.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 2520057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).