4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide

C17H18ClN3O4S2 — CID 2103402

IUPAC4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S2/c18-14-5-3-13(4-6-14)17(23)19-12-15(22)20-7-9-21(10-8-20)27(24,25)16-2-1-11-26-16/h1-6,11H,7-10,12H2,(H,19,23)
InChIKeyJUMHTEYLBUNMQE-UHFFFAOYSA-N
MW427.94 g/mol
LogP1.66
Rot. Bonds5

About 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide

4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide (PubChem CID 2103402) has the molecular formula C17H18ClN3O4S2 and a molecular weight of 427.94 g/mol. Its IUPAC name is 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide
PubChem CID2103402
Molecular FormulaC17H18ClN3O4S2
Molecular Weight427.94 g/mol
Exact Mass427.04
IUPAC Name4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide
SMILESO=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClN3O4S2/c18-14-5-3-13(4-6-14)17(23)19-12-15(22)20-7-9-21(10-8-20)27(24,25)16-2-1-11-26-16/h1-6,11H,7-10,12H2,(H,19,23)
InChIKeyJUMHTEYLBUNMQE-UHFFFAOYSA-N
XLogP1.66
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.94
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide (CID 2103402) is 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide is O=C(NCC(=O)N1CCN(S(=O)(=O)c2cccs2)CC1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide?
The InChIKey is JUMHTEYLBUNMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4S2/c18-14-5-3-13(4-6-14)17(23)19-12-15(22)20-7-9-21(10-8-20)27(24,25)16-2-1-11-26-16/h1-6,11H,7-10,12H2,(H,19,23).
What are the key properties of 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide?
4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide has a molecular weight of 427.94 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-oxo-2-(4-thiophen-2-ylsulfonylpiperazin-1-yl)ethyl]benzamide is sourced from PubChem (CID 2103402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).