3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride

C18H23Cl2FN4O2S — CID 68709455

IUPAC3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride
SMILESCl.Cl.O=S1(=O)N(CCN2CCNCC2)c2ccccc2N1c1ccccc1F
InChIInChI=1S/C18H21FN4O2S.2ClH/c19-15-5-1-2-6-16(15)23-18-8-4-3-7-17(18)22(26(23,24)25)14-13-21-11-9-20-10-12-21;;/h1-8,20H,9-14H2;2*1H
InChIKeyYVLOVLLXGZEUIU-UHFFFAOYSA-N
MW449.38 g/mol
LogP2.78
Rot. Bonds4

About 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride

3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride (PubChem CID 68709455) has the molecular formula C18H23Cl2FN4O2S and a molecular weight of 449.38 g/mol. Its IUPAC name is 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride.

Molecular Properties

Compound Name3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride
PubChem CID68709455
Molecular FormulaC18H23Cl2FN4O2S
Molecular Weight449.38 g/mol
Exact Mass448.09
IUPAC Name3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride
SMILESCl.Cl.O=S1(=O)N(CCN2CCNCC2)c2ccccc2N1c1ccccc1F
InChIInChI=1S/C18H21FN4O2S.2ClH/c19-15-5-1-2-6-16(15)23-18-8-4-3-7-17(18)22(26(23,24)25)14-13-21-11-9-20-10-12-21;;/h1-8,20H,9-14H2;2*1H
InChIKeyYVLOVLLXGZEUIU-UHFFFAOYSA-N
XLogP2.78
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride with MolForge

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Related Compounds

4-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-N-methylbutan-2-amine
CID 46832498
tert-butyl 4-[2-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]ethyl]piperazine-1-carboxylate
CID 68895597
(2R)-5-[3-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]-1-(methylamino)pentan-2-ol
CID 59778715
3-[3-(2,6-difluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-1-yl]propan-1-amine
CID 59757026
4-fluoro-1-(2-fluorophenyl)-3-(2-morpholin-2-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 54757021
3-phenyl-1-(3-piperidin-4-ylpropyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;hydrochloride
CID 68707827
1-(3-bromopropyl)-3-(2,4-difluorophenyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide
CID 68895352
N-[3-[3-(2-fluorophenyl)-2,2-dihydroxy-2λ4,1,3-benzothiadiazol-1-yl]propyl]piperidin-4-amine;dihydrochloride
CID 69251992
3-[4-fluoro-1-(2-fluorophenyl)-2,2-dioxo-2λ6,1,3-benzothiadiazol-3-yl]-N-methylpropan-1-amine;hydrochloride
CID 69251786
1-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)triazole-4-carboxamide;hydrochloride
CID 119448075
1-(2-fluorophenyl)-6-methyl-4-oxo-N-(2-piperazin-1-ylethyl)pyridazine-3-carboxamide;hydrochloride
CID 119447197
1-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-amine
CID 116939924

Frequently Asked Questions

What is the IUPAC name of 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride?
The IUPAC name of 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride (CID 68709455) is 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride.
What is the SMILES notation for 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride?
The canonical SMILES for 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride is Cl.Cl.O=S1(=O)N(CCN2CCNCC2)c2ccccc2N1c1ccccc1F.
What is the InChIKey of 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride?
The InChIKey is YVLOVLLXGZEUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2S.2ClH/c19-15-5-1-2-6-16(15)23-18-8-4-3-7-17(18)22(26(23,24)25)14-13-21-11-9-20-10-12-21;;/h1-8,20H,9-14H2;2*1H.
What are the key properties of 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride?
3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride has a molecular weight of 449.38 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluorophenyl)-1-(2-piperazin-1-ylethyl)-2λ6,1,3-benzothiadiazole 2,2-dioxide;dihydrochloride is sourced from PubChem (CID 68709455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).