7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride

C12H16Cl2N4O2S — CID 24734468

IUPAC7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)N=C(CN2CCNCC2)Nc2ccc(Cl)cc21
InChIInChI=1S/C12H15ClN4O2S.ClH/c13-9-1-2-10-11(7-9)20(18,19)16-12(15-10)8-17-5-3-14-4-6-17;/h1-2,7,14H,3-6,8H2,(H,15,16);1H
InChIKeyWTISQBBRKHLPHN-UHFFFAOYSA-N
MW351.26 g/mol
LogP1.18
Rot. Bonds2

About 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride

7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride (PubChem CID 24734468) has the molecular formula C12H16Cl2N4O2S and a molecular weight of 351.26 g/mol. Its IUPAC name is 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
PubChem CID24734468
Molecular FormulaC12H16Cl2N4O2S
Molecular Weight351.26 g/mol
Exact Mass350.04
IUPAC Name7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
SMILESCl.O=S1(=O)N=C(CN2CCNCC2)Nc2ccc(Cl)cc21
InChIInChI=1S/C12H15ClN4O2S.ClH/c13-9-1-2-10-11(7-9)20(18,19)16-12(15-10)8-17-5-3-14-4-6-17;/h1-2,7,14H,3-6,8H2,(H,15,16);1H
InChIKeyWTISQBBRKHLPHN-UHFFFAOYSA-N
XLogP1.18
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride with MolForge

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Related Compounds

7-chloro-3-pentyl-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 119090237
7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
CID 21430314
3-[[2-(3-chlorophenyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 120770668
7-methyl-3-[[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734076
1-[4-[(1,1-dioxo-7-thiophen-2-yl-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperazin-1-yl]propan-1-one
CID 24734487
7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
CID 167948445
5-chloro-2-(piperazin-1-ylmethyl)benzoic acid
CID 117220906
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 24734050
ethyl 1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]piperidine-4-carboxylate
CID 22425605
4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 24733944
1-[(4-chloro-2-nitrophenyl)methyl]-1,4-diazepane
CID 62100052
7-chloro-3-(piperazin-1-ylmethyl)imidazo[1,2-a]pyridine
CID 82343226

Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
The IUPAC name of 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride (CID 24734468) is 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
The canonical SMILES for 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride is Cl.O=S1(=O)N=C(CN2CCNCC2)Nc2ccc(Cl)cc21.
What is the InChIKey of 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
The InChIKey is WTISQBBRKHLPHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S.ClH/c13-9-1-2-10-11(7-9)20(18,19)16-12(15-10)8-17-5-3-14-4-6-17;/h1-2,7,14H,3-6,8H2,(H,15,16);1H.
What are the key properties of 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride has a molecular weight of 351.26 g/mol, XLogP of 1.18, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(piperazin-1-ylmethyl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 24734468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).