3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine

C14H12ClN3O2S3 — CID 140999306

IUPAC3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
SMILESCSc1cn2nc(SC)c(S(=O)(=O)c3ccccc3)c2nc1Cl
InChIInChI=1S/C14H12ClN3O2S3/c1-21-10-8-18-13(16-12(10)15)11(14(17-18)22-2)23(19,20)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyZTKANBYBINRYFU-UHFFFAOYSA-N
MW385.92 g/mol
LogP3.66
Rot. Bonds4

About 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine (PubChem CID 140999306) has the molecular formula C14H12ClN3O2S3 and a molecular weight of 385.92 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
PubChem CID140999306
Molecular FormulaC14H12ClN3O2S3
Molecular Weight385.92 g/mol
Exact Mass384.98
IUPAC Name3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine
SMILESCSc1cn2nc(SC)c(S(=O)(=O)c3ccccc3)c2nc1Cl
InChIInChI=1S/C14H12ClN3O2S3/c1-21-10-8-18-13(16-12(10)15)11(14(17-18)22-2)23(19,20)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKeyZTKANBYBINRYFU-UHFFFAOYSA-N
XLogP3.66
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.92
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(benzenesulfonyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 53318300
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003
3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255049
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
3-(benzenesulfonyl)-7-chloro-5-[(4-methylpiperazin-1-yl)methyl]-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21255051
3-(benzenesulfonyl)-2-propan-2-ylsulfanylpyrazolo[1,5-a]pyrimidine
CID 58357786
3-(benzenesulfonyl)-5-methyl-2-methylsulfanyl-7-pyridin-4-ylpyrazolo[1,5-a]pyrimidine
CID 58357701
methyl 3-(benzenesulfonyl)-7-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine-5-carboxylate
CID 58357646
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
2-[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]-N,N-dimethylethanamine
CID 46189930
3-(benzenesulfonyl)-5,6-dimethyl-7-(4-methylpiperazin-1-yl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 21254983
3-(3-methylphenyl)sulfonyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 58357705

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine (CID 140999306) is 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine is CSc1cn2nc(SC)c(S(=O)(=O)c3ccccc3)c2nc1Cl.
What is the InChIKey of 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine?
The InChIKey is ZTKANBYBINRYFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2S3/c1-21-10-8-18-13(16-12(10)15)11(14(17-18)22-2)23(19,20)9-6-4-3-5-7-9/h3-8H,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine has a molecular weight of 385.92 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5-chloro-2,6-bis(methylsulfanyl)pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 140999306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).