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

C18H19ClN4O2S — CID 120770668

IUPAC3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCNCC2c2cccc(Cl)c2)Nc2ccccc21
InChIInChI=1S/C18H19ClN4O2S/c19-14-5-3-4-13(10-14)16-11-20-8-9-23(16)12-18-21-15-6-1-2-7-17(15)26(24,25)22-18/h1-7,10,16,20H,8-9,11-12H2,(H,21,22)
InChIKeyVFPWTJLUVVRAMJ-UHFFFAOYSA-N
MW390.90 g/mol
LogP2.50
Rot. Bonds3

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

3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 120770668) has the molecular formula C18H19ClN4O2S and a molecular weight of 390.90 g/mol. Its IUPAC name is 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID120770668
Molecular FormulaC18H19ClN4O2S
Molecular Weight390.90 g/mol
Exact Mass390.09
IUPAC Name3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESO=S1(=O)N=C(CN2CCNCC2c2cccc(Cl)c2)Nc2ccccc21
InChIInChI=1S/C18H19ClN4O2S/c19-14-5-3-4-13(10-14)16-11-20-8-9-23(16)12-18-21-15-6-1-2-7-17(15)26(24,25)22-18/h1-7,10,16,20H,8-9,11-12H2,(H,21,22)
InChIKeyVFPWTJLUVVRAMJ-UHFFFAOYSA-N
XLogP2.50
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.90
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-[[2-(4-ethylphenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 120757833
8-fluoro-3-[(2-pyridin-4-ylpiperazin-1-yl)methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 167794931
2-(3-chlorophenyl)-1-(pyridin-3-ylmethyl)piperazine
CID 120780257
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]phenol;hydrochloride
CID 120780112
2-(3-chlorophenyl)-1-[(6-methyl-3-pyridinyl)methyl]piperazine
CID 120780051
2-(3-chlorophenyl)-1-[(5-fluoro-3-pyridinyl)methyl]piperazine;hydrochloride
CID 120780146
2-(3-chlorophenyl)-1-(1H-pyrazol-5-ylmethyl)piperazine;hydrochloride
CID 120780214
2-(3-chlorophenyl)-1-prop-2-enylpiperazine
CID 120770958
2-(3-chlorophenyl)-1-[(5-methyl-1H-pyrazol-4-yl)methyl]piperazine
CID 120780185
2-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-5-methyl-1,3-oxazole
CID 120770952
4-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-2-ethyl-1,3-thiazole;hydrochloride
CID 120780162
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-N,N-dimethylbenzamide
CID 120771242

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 120770668) is 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is O=S1(=O)N=C(CN2CCNCC2c2cccc(Cl)c2)Nc2ccccc21.
What is the InChIKey of 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is VFPWTJLUVVRAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S/c19-14-5-3-4-13(10-14)16-11-20-8-9-23(16)12-18-21-15-6-1-2-7-17(15)26(24,25)22-18/h1-7,10,16,20H,8-9,11-12H2,(H,21,22).
What are the key properties of 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 390.90 g/mol, XLogP of 2.50, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 120770668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).