4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile

C17H17N3O4S2 — CID 2079802

IUPAC4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H17N3O4S2/c18-12-14-3-5-15(6-4-14)24-13-16(21)19-7-9-20(10-8-19)26(22,23)17-2-1-11-25-17/h1-6,11H,7-10,13H2
InChIKeyRTWCUANPWWJYNE-UHFFFAOYSA-N
MW391.47 g/mol
LogP1.53
Rot. Bonds5

About 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile

4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile (PubChem CID 2079802) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
PubChem CID2079802
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1
InChIInChI=1S/C17H17N3O4S2/c18-12-14-3-5-15(6-4-14)24-13-16(21)19-7-9-20(10-8-19)26(22,23)17-2-1-11-25-17/h1-6,11H,7-10,13H2
InChIKeyRTWCUANPWWJYNE-UHFFFAOYSA-N
XLogP1.53
TPSA90.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
The IUPAC name of 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile (CID 2079802) is 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile is N#Cc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cccs3)CC2)cc1.
What is the InChIKey of 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
The InChIKey is RTWCUANPWWJYNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c18-12-14-3-5-15(6-4-14)24-13-16(21)19-7-9-20(10-8-19)26(22,23)17-2-1-11-25-17/h1-6,11H,7-10,13H2.
What are the key properties of 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile?
4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile has a molecular weight of 391.47 g/mol, XLogP of 1.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethoxy]benzonitrile is sourced from PubChem (CID 2079802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).