ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate

C13H18N2O4S — CID 737564

IUPACethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)14-8-10-15(11-9-14)20(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyQJAUYXLZQGTBOP-UHFFFAOYSA-N
MW298.36 g/mol
LogP1.15
Rot. Bonds3

About ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate

ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate (PubChem CID 737564) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
PubChem CID737564
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Nameethyl 4-(benzenesulfonyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C13H18N2O4S/c1-2-19-13(16)14-8-10-15(11-9-14)20(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
InChIKeyQJAUYXLZQGTBOP-UHFFFAOYSA-N
XLogP1.15
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate (CID 737564) is ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate?
The InChIKey is QJAUYXLZQGTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-2-19-13(16)14-8-10-15(11-9-14)20(17,18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3.
What are the key properties of ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate?
ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate has a molecular weight of 298.36 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(benzenesulfonyl)piperazine-1-carboxylate is sourced from PubChem (CID 737564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).