3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide

C16H23ClN2O4S2 — CID 45352465

IUPAC3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(CCS(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C16H23ClN2O4S2/c17-14-1-3-16(4-2-14)25(22,23)12-10-18-6-8-19(9-7-18)15-5-11-24(20,21)13-15/h1-4,15H,5-13H2
InChIKeyDQHAFXVJCNWTFI-UHFFFAOYSA-N
MW406.96 g/mol
LogP0.92
Rot. Bonds5

About 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide

3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide (PubChem CID 45352465) has the molecular formula C16H23ClN2O4S2 and a molecular weight of 406.96 g/mol. Its IUPAC name is 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
PubChem CID45352465
Molecular FormulaC16H23ClN2O4S2
Molecular Weight406.96 g/mol
Exact Mass406.08
IUPAC Name3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(N2CCN(CCS(=O)(=O)c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C16H23ClN2O4S2/c17-14-1-3-16(4-2-14)25(22,23)12-10-18-6-8-19(9-7-18)15-5-11-24(20,21)13-15/h1-4,15H,5-13H2
InChIKeyDQHAFXVJCNWTFI-UHFFFAOYSA-N
XLogP0.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.96
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide (CID 45352465) is 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide is O=S1(=O)CCC(N2CCN(CCS(=O)(=O)c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide?
The InChIKey is DQHAFXVJCNWTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O4S2/c17-14-1-3-16(4-2-14)25(22,23)12-10-18-6-8-19(9-7-18)15-5-11-24(20,21)13-15/h1-4,15H,5-13H2.
What are the key properties of 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide?
3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide has a molecular weight of 406.96 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(4-chlorophenyl)sulfonylethyl]piperazin-1-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 45352465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).