5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole

C15H20N4O2S2 — CID 133130070

IUPAC5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc3nsnc3c1)C2
InChIInChI=1S/C15H20N4O2S2/c1-23(20,21)19-9-12-2-4-13(10-19)18(8-12)7-11-3-5-14-15(6-11)17-22-16-14/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyNBYNWLCXQVGODP-STQMWFEESA-N
MW352.49 g/mol
LogP1.55
Rot. Bonds3

About 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole

5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole (PubChem CID 133130070) has the molecular formula C15H20N4O2S2 and a molecular weight of 352.49 g/mol. Its IUPAC name is 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole
PubChem CID133130070
Molecular FormulaC15H20N4O2S2
Molecular Weight352.49 g/mol
Exact Mass352.10
IUPAC Name5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole
SMILESCS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc3nsnc3c1)C2
InChIInChI=1S/C15H20N4O2S2/c1-23(20,21)19-9-12-2-4-13(10-19)18(8-12)7-11-3-5-14-15(6-11)17-22-16-14/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13-/m0/s1
InChIKeyNBYNWLCXQVGODP-STQMWFEESA-N
XLogP1.55
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.49
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole?
The IUPAC name of 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole (CID 133130070) is 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole?
The canonical SMILES for 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole is CS(=O)(=O)N1C[C@H]2CC[C@@H](C1)N(Cc1ccc3nsnc3c1)C2.
What is the InChIKey of 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole?
The InChIKey is NBYNWLCXQVGODP-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N4O2S2/c1-23(20,21)19-9-12-2-4-13(10-19)18(8-12)7-11-3-5-14-15(6-11)17-22-16-14/h3,5-6,12-13H,2,4,7-10H2,1H3/t12-,13-/m0/s1.
What are the key properties of 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole?
5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole has a molecular weight of 352.49 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,5S)-3-methylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl]-2,1,3-benzothiadiazole is sourced from PubChem (CID 133130070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).