3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

C21H26ClN3O2S2 — CID 91269355

IUPAC3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCCC(CC)Cc1c(C)nc2c(S(=O)(=O)c3cccc(Cl)c3)c(SC)nn2c1C
InChIInChI=1S/C21H26ClN3O2S2/c1-6-15(7-2)11-18-13(3)23-20-19(21(28-5)24-25(20)14(18)4)29(26,27)17-10-8-9-16(22)12-17/h8-10,12,15H,6-7,11H2,1-5H3
InChIKeySLEJWVDCCZTNNS-UHFFFAOYSA-N
MW452.05 g/mol
LogP5.53
Rot. Bonds7

About 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine

3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (PubChem CID 91269355) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
PubChem CID91269355
Molecular FormulaC21H26ClN3O2S2
Molecular Weight452.05 g/mol
Exact Mass451.12
IUPAC Name3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
SMILESCCC(CC)Cc1c(C)nc2c(S(=O)(=O)c3cccc(Cl)c3)c(SC)nn2c1C
InChIInChI=1S/C21H26ClN3O2S2/c1-6-15(7-2)11-18-13(3)23-20-19(21(28-5)24-25(20)14(18)4)29(26,27)17-10-8-9-16(22)12-17/h8-10,12,15H,6-7,11H2,1-5H3
InChIKeySLEJWVDCCZTNNS-UHFFFAOYSA-N
XLogP5.53
TPSA64.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.05
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-chlorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylethanamine
CID 46190594
ethyl 2-[3-(3-chloro-4-fluorophenyl)sulfonyl-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 71694769
6-(aminomethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 46189984
6-(2-aminoethyl)-3-(3-chlorophenyl)sulfonyl-N,5,7-trimethylpyrazolo[1,5-a]pyrimidin-2-amine;hydrochloride
CID 46189990
ethyl 2-[3-(benzenesulfonyl)-7-chloro-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-6-yl]acetate
CID 21255058
3-(3-chlorophenyl)sulfonyl-2-methylsulfanyl-7-pyridin-3-ylpyrazolo[1,5-a]pyrimidine
CID 58357842
3-(benzenesulfonyl)-7-chloro-2-methylsulfanyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidine
CID 21255003
3-(3-fluorophenyl)sulfonyl-7-methoxy-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine
CID 58357655
1-[3-(3-chloro-4-fluorophenyl)sulfonyl-2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N,N-dimethylmethanamine
CID 58357809
[3-(benzenesulfonyl)-5-methyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidin-7-yl]methanol
CID 53316984
6-[(dimethylamino)methyl]-3-(3-fluorophenyl)sulfonyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-amine
CID 70895409
5-(benzenesulfonyl)-8,11-dimethyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(benzenesulfonyl)-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-8-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-11-methyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene;5-(3-chlorophenyl)sulfonyl-4-methylsulfanyl-2,3,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraene
CID 159504580

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The IUPAC name of 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine (CID 91269355) is 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine.
What is the SMILES notation for 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The canonical SMILES for 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is CCC(CC)Cc1c(C)nc2c(S(=O)(=O)c3cccc(Cl)c3)c(SC)nn2c1C.
What is the InChIKey of 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
The InChIKey is SLEJWVDCCZTNNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2S2/c1-6-15(7-2)11-18-13(3)23-20-19(21(28-5)24-25(20)14(18)4)29(26,27)17-10-8-9-16(22)12-17/h8-10,12,15H,6-7,11H2,1-5H3.
What are the key properties of 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine?
3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine has a molecular weight of 452.05 g/mol, XLogP of 5.53, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)sulfonyl-6-(2-ethylbutyl)-5,7-dimethyl-2-methylsulfanylpyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 91269355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).