3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C16H16ClN3O3S2 — CID 21255049

IUPAC3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCOCCc1cc(Cl)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H16ClN3O3S2/c1-23-9-8-11-10-13(17)20-15(18-11)14(16(19-20)24-2)25(21,22)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyICBHTCWDCFTTBU-UHFFFAOYSA-N
MW397.91 g/mol
LogP3.13
Rot. Bonds6

About 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 21255049) has the molecular formula C16H16ClN3O3S2 and a molecular weight of 397.91 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID21255049
Molecular FormulaC16H16ClN3O3S2
Molecular Weight397.91 g/mol
Exact Mass397.03
IUPAC Name3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCOCCc1cc(Cl)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C16H16ClN3O3S2/c1-23-9-8-11-10-13(17)20-15(18-11)14(16(19-20)24-2)25(21,22)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
InChIKeyICBHTCWDCFTTBU-UHFFFAOYSA-N
XLogP3.13
TPSA73.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.91
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 21255049) is 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is COCCc1cc(Cl)n2nc(SC)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is ICBHTCWDCFTTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O3S2/c1-23-9-8-11-10-13(17)20-15(18-11)14(16(19-20)24-2)25(21,22)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3.
What are the key properties of 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 397.91 g/mol, XLogP of 3.13, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-7-chloro-5-(2-methoxyethyl)-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 21255049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).