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

C12H16Cl2N4O2S — CID 21430314

IUPAC7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
SMILESCN1CCN(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1.Cl
InChIInChI=1S/C12H15ClN4O2S.ClH/c1-16-4-6-17(7-5-16)12-14-10-3-2-9(13)8-11(10)20(18,19)15-12;/h2-3,8H,4-7H2,1H3,(H,14,15);1H
InChIKeyRSSVTAKMXLBKGO-UHFFFAOYSA-N
MW351.26 g/mol
LogP1.48
Rot. Bonds

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

7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride (PubChem CID 21430314) has the molecular formula C12H16Cl2N4O2S and a molecular weight of 351.26 g/mol. Its IUPAC name is 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride.

Molecular Properties

Compound Name7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
PubChem CID21430314
Molecular FormulaC12H16Cl2N4O2S
Molecular Weight351.26 g/mol
Exact Mass350.04
IUPAC Name7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride
SMILESCN1CCN(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1.Cl
InChIInChI=1S/C12H15ClN4O2S.ClH/c1-16-4-6-17(7-5-16)12-14-10-3-2-9(13)8-11(10)20(18,19)15-12;/h2-3,8H,4-7H2,1H3,(H,14,15);1H
InChIKeyRSSVTAKMXLBKGO-UHFFFAOYSA-N
XLogP1.48
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.26
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
The IUPAC name of 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride (CID 21430314) is 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride.
What is the SMILES notation for 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
The canonical SMILES for 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride is CN1CCN(C2=NS(=O)(=O)c3cc(Cl)ccc3N2)CC1.Cl.
What is the InChIKey of 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
The InChIKey is RSSVTAKMXLBKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O2S.ClH/c1-16-4-6-17(7-5-16)12-14-10-3-2-9(13)8-11(10)20(18,19)15-12;/h2-3,8H,4-7H2,1H3,(H,14,15);1H.
What are the key properties of 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride?
7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride has a molecular weight of 351.26 g/mol, XLogP of 1.48, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(4-methylpiperazin-1-yl)-4H-1λ6,2,4-benzothiadiazine 1,1-dioxide;hydrochloride is sourced from PubChem (CID 21430314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).