3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H24N4O2S — CID 120757833

IUPAC3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc(C2CNCCN2CC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C20H24N4O2S/c1-2-15-7-9-16(10-8-15)18-13-21-11-12-24(18)14-20-22-17-5-3-4-6-19(17)27(25,26)23-20/h3-10,18,21H,2,11-14H2,1H3,(H,22,23)
InChIKeyCQEKNZOUPKIWPZ-UHFFFAOYSA-N
MW384.51 g/mol
LogP2.41
Rot. Bonds4

About 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 120757833) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID120757833
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCCc1ccc(C2CNCCN2CC2=NS(=O)(=O)c3ccccc3N2)cc1
InChIInChI=1S/C20H24N4O2S/c1-2-15-7-9-16(10-8-15)18-13-21-11-12-24(18)14-20-22-17-5-3-4-6-19(17)27(25,26)23-20/h3-10,18,21H,2,11-14H2,1H3,(H,22,23)
InChIKeyCQEKNZOUPKIWPZ-UHFFFAOYSA-N
XLogP2.41
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide with MolForge

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Related Compounds

3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 120770668
8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 167794931
4-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]benzamide;hydrochloride
CID 120758148
5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole
CID 120769012
5-cyclopropyl-3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 120758089
5-benzyl-3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 120758013
2-(4-ethylphenyl)-1-[(2-methylpyrazol-3-yl)methyl]piperazine
CID 120769132
5-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole;hydrochloride
CID 120769011
2-(4-ethylphenyl)-1-[(3-methyl-2-pyridinyl)methyl]piperazine;hydrochloride
CID 120769097
2-(4-ethylphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperazine;hydrochloride
CID 120769087
3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-5-methyl-1,2-oxazole;hydrochloride
CID 120758108
2-(4-ethylphenyl)-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazine
CID 120769026

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 120757833) is 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CCc1ccc(C2CNCCN2CC2=NS(=O)(=O)c3ccccc3N2)cc1.
What is the InChIKey of 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is CQEKNZOUPKIWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-2-15-7-9-16(10-8-15)18-13-21-11-12-24(18)14-20-22-17-5-3-4-6-19(17)27(25,26)23-20/h3-10,18,21H,2,11-14H2,1H3,(H,22,23).
What are the key properties of 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 384.51 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 120757833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).