1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone

C20H21ClN4O3S — CID 20902319

IUPAC1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIInChI=1S/C20H21ClN4O3S/c1-14-6-7-15(21)12-17(14)24-8-10-25(11-9-24)20(26)13-19-22-16-4-2-3-5-18(16)29(27,28)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyLHGFMGPDDXQOLT-UHFFFAOYSA-N
MW432.93 g/mol
LogP2.90
Rot. Bonds3

About 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone

1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone (PubChem CID 20902319) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone
PubChem CID20902319
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC Name1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone
SMILESCc1ccc(Cl)cc1N1CCN(C(=O)CC2=NS(=O)(=O)c3ccccc3N2)CC1
InChIInChI=1S/C20H21ClN4O3S/c1-14-6-7-15(21)12-17(14)24-8-10-25(11-9-24)20(26)13-19-22-16-4-2-3-5-18(16)29(27,28)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23)
InChIKeyLHGFMGPDDXQOLT-UHFFFAOYSA-N
XLogP2.90
TPSA82.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone with MolForge

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Related Compounds

2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-1-[4-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 20902320
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(6-methyl-1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)propan-1-one
CID 46279823
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethanone
CID 50848904
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-[1,1-dioxo-6-(trifluoromethyl)-4H-1λ6,2,4-benzothiadiazin-3-yl]propan-1-one
CID 20921930
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]ethanone
CID 1081002
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 92672754
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(2,4-dichlorophenyl)propan-1-one
CID 90872728
1-[2-(4-chloro-2-methylphenoxy)ethyl]-3-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]urea
CID 166365022
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 8839838
N-[2-(4-chlorophenyl)ethyl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 20902312
7-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]heptan-1-one
CID 119829060
3-amino-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]butan-1-one;dihydrochloride
CID 119829106

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone?
The IUPAC name of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone (CID 20902319) is 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone.
What is the SMILES notation for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone?
The canonical SMILES for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone is Cc1ccc(Cl)cc1N1CCN(C(=O)CC2=NS(=O)(=O)c3ccccc3N2)CC1.
What is the InChIKey of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone?
The InChIKey is LHGFMGPDDXQOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-14-6-7-15(21)12-17(14)24-8-10-25(11-9-24)20(26)13-19-22-16-4-2-3-5-18(16)29(27,28)23-19/h2-7,12H,8-11,13H2,1H3,(H,22,23).
What are the key properties of 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone?
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone has a molecular weight of 432.93 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)ethanone is sourced from PubChem (CID 20902319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).