4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C17H17ClN4O2S2 — CID 22207937

IUPAC4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H17ClN4O2S2/c18-14-5-2-1-4-13(14)12-21-8-10-22(11-9-21)26(23,24)16-7-3-6-15-17(16)20-25-19-15/h1-7H,8-12H2
InChIKeyAOEHIQUORJATFX-UHFFFAOYSA-N
MW408.94 g/mol
LogP2.85
Rot. Bonds4

About 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 22207937) has the molecular formula C17H17ClN4O2S2 and a molecular weight of 408.94 g/mol. Its IUPAC name is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID22207937
Molecular FormulaC17H17ClN4O2S2
Molecular Weight408.94 g/mol
Exact Mass408.05
IUPAC Name4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2Cl)CC1
InChIInChI=1S/C17H17ClN4O2S2/c18-14-5-2-1-4-13(14)12-21-8-10-22(11-9-21)26(23,24)16-7-3-6-15-17(16)20-25-19-15/h1-7H,8-12H2
InChIKeyAOEHIQUORJATFX-UHFFFAOYSA-N
XLogP2.85
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.94
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 6465172
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 22109627
1-(2-chlorophenyl)sulfonyl-4-(naphthalen-1-ylmethyl)piperazine
CID 9184964
[1-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperidin-4-yl]-phenylmethanone
CID 55488622
7-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 55355730
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-chlorophenyl)methyl]piperazine
CID 22207943
4-[(4-chloro-2,3-dihydroindol-1-yl)sulfonyl]-2,1,3-benzothiadiazole
CID 167991778
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23939797
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 22207937) is 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCN(Cc2ccccc2Cl)CC1.
What is the InChIKey of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is AOEHIQUORJATFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2S2/c18-14-5-2-1-4-13(14)12-21-8-10-22(11-9-21)26(23,24)16-7-3-6-15-17(16)20-25-19-15/h1-7H,8-12H2.
What are the key properties of 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 408.94 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 22207937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).