[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone

C20H19N3O3S2 — CID 98193070

About [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone

[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone (PubChem CID 98193070) has the molecular formula C20H19N3O3S2 and a molecular weight of 413.52 g/mol. Its IUPAC name is [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone.

Molecular Properties

• Compound Name: [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
• PubChem CID: 98193070
• Molecular Formula: C20H19N3O3S2
• Molecular Weight: 413.52 g/mol
• Exact Mass: 413.09
• IUPAC Name: [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone
• SMILES: O=C(c1ccc2nsnc2c1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C20H19N3O3S2/c24-20(13-6-9-18-19(10-13)22-27-21-18)23-14-7-8-15(23)12-17(11-14)28(25,26)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2/t14-,15-/m0/s1
• InChIKey: VRTMVKRBNOOQDU-GJZGRUSLSA-N
• XLogP: 3.30
• TPSA: 80.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.52
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone?

The IUPAC name of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone (CID 98193070) is [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone.

What is the SMILES notation for [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone?

The canonical SMILES for [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone is O=C(c1ccc2nsnc2c1)N1[C@H]2CC[C@H]1CC(S(=O)(=O)c1ccccc1)C2.

What is the InChIKey of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone?

The InChIKey is VRTMVKRBNOOQDU-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H19N3O3S2/c24-20(13-6-9-18-19(10-13)22-27-21-18)23-14-7-8-15(23)12-17(11-14)28(25,26)16-4-2-1-3-5-16/h1-6,9-10,14-15,17H,7-8,11-12H2/t14-,15-/m0/s1.

What are the key properties of [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone?

[(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone has a molecular weight of 413.52 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5S)-3-(benzenesulfonyl)-8-azabicyclo[3.2.1]octan-8-yl]-(2,1,3-benzothiadiazol-5-yl)methanone is sourced from PubChem (CID 98193070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).