2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine

C22H24N6O2S — CID 141383356

IUPAC2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine
SMILESCc1ccccc1S(=O)(=O)c1nc2[nH]ccc2n2c(C3CC4CCC3(N)CC4)nnc12
InChIInChI=1S/C22H24N6O2S/c1-13-4-2-3-5-17(13)31(29,30)21-20-27-26-19(28(20)16-8-11-24-18(16)25-21)15-12-14-6-9-22(15,23)10-7-14/h2-5,8,11,14-15,24H,6-7,9-10,12,23H2,1H3
InChIKeyAUGDBEAMXGJKJT-UHFFFAOYSA-N
MW436.54 g/mol
LogP3.12
Rot. Bonds3

About 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine

2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine (PubChem CID 141383356) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine.

Molecular Properties

Compound Name2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine
PubChem CID141383356
Molecular FormulaC22H24N6O2S
Molecular Weight436.54 g/mol
Exact Mass436.17
IUPAC Name2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine
SMILESCc1ccccc1S(=O)(=O)c1nc2[nH]ccc2n2c(C3CC4CCC3(N)CC4)nnc12
InChIInChI=1S/C22H24N6O2S/c1-13-4-2-3-5-17(13)31(29,30)21-20-27-26-19(28(20)16-8-11-24-18(16)25-21)15-12-14-6-9-22(15,23)10-7-14/h2-5,8,11,14-15,24H,6-7,9-10,12,23H2,1H3
InChIKeyAUGDBEAMXGJKJT-UHFFFAOYSA-N
XLogP3.12
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.54
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine?
The IUPAC name of 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine (CID 141383356) is 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine.
What is the SMILES notation for 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine?
The canonical SMILES for 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine is Cc1ccccc1S(=O)(=O)c1nc2[nH]ccc2n2c(C3CC4CCC3(N)CC4)nnc12.
What is the InChIKey of 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine?
The InChIKey is AUGDBEAMXGJKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-13-4-2-3-5-17(13)31(29,30)21-20-27-26-19(28(20)16-8-11-24-18(16)25-21)15-12-14-6-9-22(15,23)10-7-14/h2-5,8,11,14-15,24H,6-7,9-10,12,23H2,1H3.
What are the key properties of 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine?
2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine has a molecular weight of 436.54 g/mol, XLogP of 3.12, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]bicyclo[2.2.2]octan-1-amine is sourced from PubChem (CID 141383356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).