6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole

C14H17ClN4O2S — CID 121326662

IUPAC6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole
SMILESCS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12
InChIInChI=1S/C14H17ClN4O2S/c1-22(20,21)19-8-10-2-3-11(19)7-18(10)14-5-9(15)4-13-12(14)6-16-17-13/h4-6,10-11H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyXYSVSECIEHMLPE-UHFFFAOYSA-N
MW340.84 g/mol
LogP1.83
Rot. Bonds2

About 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole

6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole (PubChem CID 121326662) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole.

Molecular Properties

Compound Name6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole
PubChem CID121326662
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole
SMILESCS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12
InChIInChI=1S/C14H17ClN4O2S/c1-22(20,21)19-8-10-2-3-11(19)7-18(10)14-5-9(15)4-13-12(14)6-16-17-13/h4-6,10-11H,2-3,7-8H2,1H3,(H,16,17)
InChIKeyXYSVSECIEHMLPE-UHFFFAOYSA-N
XLogP1.83
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?
The IUPAC name of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole (CID 121326662) is 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole.
What is the SMILES notation for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?
The canonical SMILES for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole is CS(=O)(=O)N1CC2CCC1CN2c1cc(Cl)cc2[nH]ncc12.
What is the InChIKey of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?
The InChIKey is XYSVSECIEHMLPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-22(20,21)19-8-10-2-3-11(19)7-18(10)14-5-9(15)4-13-12(14)6-16-17-13/h4-6,10-11H,2-3,7-8H2,1H3,(H,16,17).
What are the key properties of 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole?
6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole has a molecular weight of 340.84 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(5-methylsulfonyl-2,5-diazabicyclo[2.2.2]octan-2-yl)-1H-indazole is sourced from PubChem (CID 121326662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).