4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide

C21H21N3O4S — CID 7579515

About 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide

4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide (PubChem CID 7579515) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
• PubChem CID: 7579515
• Molecular Formula: C21H21N3O4S
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.13
• IUPAC Name: 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide
• SMILES: CCS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1
• InChI: InChI=1S/C21H21N3O4S/c1-2-29(26,27)18-11-9-15(10-12-18)19(25)22-21-24-23-20(28-21)17-8-7-14-5-3-4-6-16(14)13-17/h7-13H,2-6H2,1H3,(H,22,24,25)
• InChIKey: MTMPGRTXZGBBHV-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 102.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide?

The IUPAC name of 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide (CID 7579515) is 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide.

What is the SMILES notation for 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide?

The canonical SMILES for 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide is CCS(=O)(=O)c1ccc(C(=O)Nc2nnc(-c3ccc4c(c3)CCCC4)o2)cc1.

What is the InChIKey of 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide?

The InChIKey is MTMPGRTXZGBBHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-2-29(26,27)18-11-9-15(10-12-18)19(25)22-21-24-23-20(28-21)17-8-7-14-5-3-4-6-16(14)13-17/h7-13H,2-6H2,1H3,(H,22,24,25).

What are the key properties of 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide?

4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide has a molecular weight of 411.48 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethylsulfonyl-N-[5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3,4-oxadiazol-2-yl]benzamide is sourced from PubChem (CID 7579515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).