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

C18H20N4O2S2 — CID 6465172

IUPAC4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccccc1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H20N4O2S2/c1-14-5-2-3-6-15(14)13-21-9-11-22(12-10-21)26(23,24)17-8-4-7-16-18(17)20-25-19-16/h2-8H,9-13H2,1H3
InChIKeyUBJSXODWWOCJDP-UHFFFAOYSA-N
MW388.52 g/mol
LogP2.51
Rot. Bonds4

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

4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 6465172) has the molecular formula C18H20N4O2S2 and a molecular weight of 388.52 g/mol. Its IUPAC name is 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID6465172
Molecular FormulaC18H20N4O2S2
Molecular Weight388.52 g/mol
Exact Mass388.10
IUPAC Name4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1ccccc1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1
InChIInChI=1S/C18H20N4O2S2/c1-14-5-2-3-6-15(14)13-21-9-11-22(12-10-21)26(23,24)17-8-4-7-16-18(17)20-25-19-16/h2-8H,9-13H2,1H3
InChIKeyUBJSXODWWOCJDP-UHFFFAOYSA-N
XLogP2.51
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 22207937
4-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 4276408
4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole;hydrochloride
CID 17338191
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
6-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 22109627
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
N-(2,1,3-benzothiadiazol-4-yl)-2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 17148996
1,3-dimethyl-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonylpyrimidine-2,4-dione
CID 26529141
1-(4-chloro-2,5-dimethylphenyl)sulfonyl-4-[(2-methylphenyl)methyl]piperazine
CID 22208096
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907
1-(3-chloro-2-fluorophenyl)sulfonyl-4-[(2-methylphenyl)methyl]-1,4-diazepane
CID 39657963
[5-[[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]methyl]furan-2-yl]methyl acetate
CID 23939797

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 6465172) is 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is Cc1ccccc1CN1CCN(S(=O)(=O)c2cccc3nsnc23)CC1.
What is the InChIKey of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is UBJSXODWWOCJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2S2/c1-14-5-2-3-6-15(14)13-21-9-11-22(12-10-21)26(23,24)17-8-4-7-16-18(17)20-25-19-16/h2-8H,9-13H2,1H3.
What are the key properties of 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 388.52 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2-methylphenyl)methyl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 6465172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).