4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

C21H20N6O2S2 — CID 20933358

IUPAC4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)ncn2)c1
InChIInChI=1S/C21H20N6O2S2/c1-15-4-2-5-16(12-15)18-13-20(23-14-22-18)26-8-10-27(11-9-26)31(28,29)19-7-3-6-17-21(19)25-30-24-17/h2-7,12-14H,8-11H2,1H3
InChIKeyZTHJPQVYTGRGII-UHFFFAOYSA-N
MW452.57 g/mol
LogP2.97
Rot. Bonds4

About 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole

4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (PubChem CID 20933358) has the molecular formula C21H20N6O2S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
PubChem CID20933358
Molecular FormulaC21H20N6O2S2
Molecular Weight452.57 g/mol
Exact Mass452.11
IUPAC Name4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
SMILESCc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)ncn2)c1
InChIInChI=1S/C21H20N6O2S2/c1-15-4-2-5-16(12-15)18-13-20(23-14-22-18)26-8-10-27(11-9-26)31(28,29)19-7-3-6-17-21(19)25-30-24-17/h2-7,12-14H,8-11H2,1H3
InChIKeyZTHJPQVYTGRGII-UHFFFAOYSA-N
XLogP2.97
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-6-(3-methylphenyl)pyrimidine
CID 53071451
4-(4-fluorophenyl)-6-[4-(3-methylphenyl)sulfonylpiperazin-1-yl]pyrimidine
CID 121107461
4-[4-(2,3-dimethylphenyl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 3459018
4-[[2-(6-cyclopropylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]sulfonyl]-2,1,3-benzothiadiazole
CID 146079288
4-[2-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)piperazin-1-yl]-6-methylpyrimidin-4-yl]morpholine
CID 122333702
4-[4-(2,4-dichloro-5-methylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517124
4-[4-(4-chloro-2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-6-phenylpyrimidine
CID 90517059
4-[4-(6-pyrazol-1-ylpyridazin-3-yl)piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole
CID 122339166
4-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-6-(4-methoxyphenyl)pyrimidine
CID 90517170
4-phenyl-6-[4-[2-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 56764827
6-[4-(2,1,3-benzothiadiazol-4-ylsulfonyl)-1,4-diazepan-1-yl]-2-(3,4-dimethylphenyl)pyridazin-3-one
CID 46335089
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,1,3-benzothiadiazole
CID 5060907

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole (CID 20933358) is 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is Cc1cccc(-c2cc(N3CCN(S(=O)(=O)c4cccc5nsnc45)CC3)ncn2)c1.
What is the InChIKey of 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is ZTHJPQVYTGRGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O2S2/c1-15-4-2-5-16(12-15)18-13-20(23-14-22-18)26-8-10-27(11-9-26)31(28,29)19-7-3-6-17-21(19)25-30-24-17/h2-7,12-14H,8-11H2,1H3.
What are the key properties of 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole?
4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 452.57 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 20933358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).