ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate

C15H20N2O5S — CID 2405728

IUPACethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C15H20N2O5S/c1-3-22-15(19)13-4-6-14(7-5-13)23(20,21)17-10-8-16(9-11-17)12(2)18/h4-7H,3,8-11H2,1-2H3
InChIKeyYUAZZCOFUZVGDM-UHFFFAOYSA-N
MW340.40 g/mol
LogP0.72
Rot. Bonds4

About ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate

ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 2405728) has the molecular formula C15H20N2O5S and a molecular weight of 340.40 g/mol. Its IUPAC name is ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
PubChem CID2405728
Molecular FormulaC15H20N2O5S
Molecular Weight340.40 g/mol
Exact Mass340.11
IUPAC Nameethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1
InChIInChI=1S/C15H20N2O5S/c1-3-22-15(19)13-4-6-14(7-5-13)23(20,21)17-10-8-16(9-11-17)12(2)18/h4-7H,3,8-11H2,1-2H3
InChIKeyYUAZZCOFUZVGDM-UHFFFAOYSA-N
XLogP0.72
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.40
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate (CID 2405728) is ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1.
What is the InChIKey of ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is YUAZZCOFUZVGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O5S/c1-3-22-15(19)13-4-6-14(7-5-13)23(20,21)17-10-8-16(9-11-17)12(2)18/h4-7H,3,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate?
ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 340.40 g/mol, XLogP of 0.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-acetylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 2405728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).