3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine

C21H19N3O3S2 — CID 58357805

IUPAC3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)c(Oc3ccccc3)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19N3O3S2/c1-14-18(27-16-10-6-4-7-11-16)15(2)24-20(22-14)19(21(23-24)28-3)29(25,26)17-12-8-5-9-13-17/h4-13H,1-3H3
InChIKeyWKLWXXDFLFZUTP-UHFFFAOYSA-N
MW425.54 g/mol
LogP4.69
Rot. Bonds5

About 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine (PubChem CID 58357805) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine
PubChem CID58357805
Molecular FormulaC21H19N3O3S2
Molecular Weight425.54 g/mol
Exact Mass425.09
IUPAC Name3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine
SMILESCSc1nn2c(C)c(Oc3ccccc3)c(C)nc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C21H19N3O3S2/c1-14-18(27-16-10-6-4-7-11-16)15(2)24-20(22-14)19(21(23-24)28-3)29(25,26)17-12-8-5-9-13-17/h4-13H,1-3H3
InChIKeyWKLWXXDFLFZUTP-UHFFFAOYSA-N
XLogP4.69
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine (CID 58357805) is 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine is CSc1nn2c(C)c(Oc3ccccc3)c(C)nc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine?
The InChIKey is WKLWXXDFLFZUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-14-18(27-16-10-6-4-7-11-16)15(2)24-20(22-14)19(21(23-24)28-3)29(25,26)17-12-8-5-9-13-17/h4-13H,1-3H3.
What are the key properties of 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine has a molecular weight of 425.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-5,7-dimethyl-2-methylsulfanyl-6-phenoxypyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 58357805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).