ethyl 4-piperazin-1-ylsulfonylbenzoate

C13H18N2O4S — CID 2367439

IUPACethyl 4-piperazin-1-ylsulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)11-3-5-12(6-4-11)20(17,18)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
InChIKeyKFTOZEVPVNVAEX-UHFFFAOYSA-N
MW298.36 g/mol
LogP0.46
Rot. Bonds4

About ethyl 4-piperazin-1-ylsulfonylbenzoate

ethyl 4-piperazin-1-ylsulfonylbenzoate (PubChem CID 2367439) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 4-piperazin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-piperazin-1-ylsulfonylbenzoate
PubChem CID2367439
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-piperazin-1-ylsulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)11-3-5-12(6-4-11)20(17,18)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3
InChIKeyKFTOZEVPVNVAEX-UHFFFAOYSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-piperazin-1-ylsulfonylbenzoate?
The IUPAC name of ethyl 4-piperazin-1-ylsulfonylbenzoate (CID 2367439) is ethyl 4-piperazin-1-ylsulfonylbenzoate.
What is the SMILES notation for ethyl 4-piperazin-1-ylsulfonylbenzoate?
The canonical SMILES for ethyl 4-piperazin-1-ylsulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCNCC2)cc1.
What is the InChIKey of ethyl 4-piperazin-1-ylsulfonylbenzoate?
The InChIKey is KFTOZEVPVNVAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(16)11-3-5-12(6-4-11)20(17,18)15-9-7-14-8-10-15/h3-6,14H,2,7-10H2,1H3.
What are the key properties of ethyl 4-piperazin-1-ylsulfonylbenzoate?
ethyl 4-piperazin-1-ylsulfonylbenzoate has a molecular weight of 298.36 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-piperazin-1-ylsulfonylbenzoate is sourced from PubChem (CID 2367439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).