ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate

C18H22N2O4S — CID 3852706

IUPACethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H22N2O4S/c1-2-24-18(21)14-19-9-11-20(12-10-19)25(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyJDARBJMENZQKFH-UHFFFAOYSA-N
MW362.45 g/mol
LogP1.71
Rot. Bonds5

About ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate

ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate (PubChem CID 3852706) has the molecular formula C18H22N2O4S and a molecular weight of 362.45 g/mol. Its IUPAC name is ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate
PubChem CID3852706
Molecular FormulaC18H22N2O4S
Molecular Weight362.45 g/mol
Exact Mass362.13
IUPAC Nameethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate
SMILESCCOC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
InChIInChI=1S/C18H22N2O4S/c1-2-24-18(21)14-19-9-11-20(12-10-19)25(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,2,9-12,14H2,1H3
InChIKeyJDARBJMENZQKFH-UHFFFAOYSA-N
XLogP1.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.45
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate?
The IUPAC name of ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate (CID 3852706) is ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate is CCOC(=O)CN1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1.
What is the InChIKey of ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate?
The InChIKey is JDARBJMENZQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4S/c1-2-24-18(21)14-19-9-11-20(12-10-19)25(22,23)17-8-7-15-5-3-4-6-16(15)13-17/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate?
ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate has a molecular weight of 362.45 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)acetate is sourced from PubChem (CID 3852706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).