4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

C14H14N6O2S2 — CID 596005

IUPAC4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H14N6O2S2/c21-24(22,12-4-1-3-11-13(12)18-23-17-11)20-9-7-19(8-10-20)14-15-5-2-6-16-14/h1-6H,7-10H2
InChIKeyUOJLPJOOBYZZNW-UHFFFAOYSA-N
MW362.44 g/mol
LogP0.99
Rot. Bonds3

About 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole

4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (PubChem CID 596005) has the molecular formula C14H14N6O2S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
PubChem CID596005
Molecular FormulaC14H14N6O2S2
Molecular Weight362.44 g/mol
Exact Mass362.06
IUPAC Name4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole
SMILESO=S(=O)(c1cccc2nsnc12)N1CCN(c2ncccn2)CC1
InChIInChI=1S/C14H14N6O2S2/c21-24(22,12-4-1-3-11-13(12)18-23-17-11)20-9-7-19(8-10-20)14-15-5-2-6-16-14/h1-6H,7-10H2
InChIKeyUOJLPJOOBYZZNW-UHFFFAOYSA-N
XLogP0.99
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

DB-02197
CID 5288527
N-(2-(dimethylamino)ethyl)-4-((4-(imidazo(1,2-a)pyridin-3-yl)pyrimidin-2-yl)amino)benzene-1-sulfonamide
CID 6539027
4-[(4-{2-Methylimidazo[1,2-a]pyridin-3-yl}pyrimidin-2-yl)amino]benzene-1-sulfonamide
CID 6539011
Sulfonamide deriv. 3a
CID 6539024
Sulfonamide deriv. 3e
CID 6539028
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10273854
3-({4-[(1,2-dimethyl-1H-1,3-benzodiazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949704
2-Ethyl-1-(3-fluorophenyl)sulfonyl-4-piperazin-1-ylimidazo[4,5-c]pyridine
CID 126720397
N-[3-oxo-3-[4-(2-pyridinyl)-1-piperazinyl]propyl]-2,1,3-benzothiadiazole-4-sulfonamide
CID 3242997
Sulfonamide deriv. 3f
CID 6539029
1-Isopropyl-7-(methylsulfonyl)-2-(4-(trifluoromethyl)pyrimidin-2-yl)-1,2,3,4-tetrahydrobenzo[4,5]imidazo[1,2-a]pyrazine
CID 89815984
1-(3-Fluorophenyl)sulfonyl-4-piperazin-1-yl-2-propan-2-ylimidazo[4,5-c]pyridine
CID 162657540

Frequently Asked Questions

What is the IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The IUPAC name of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole (CID 596005) is 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is O=S(=O)(c1cccc2nsnc12)N1CCN(c2ncccn2)CC1.
What is the InChIKey of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
The InChIKey is UOJLPJOOBYZZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S2/c21-24(22,12-4-1-3-11-13(12)18-23-17-11)20-9-7-19(8-10-20)14-15-5-2-6-16-14/h1-6H,7-10H2.
What are the key properties of 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole?
4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole has a molecular weight of 362.44 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-2,1,3-benzothiadiazole is sourced from PubChem (CID 596005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).