2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide

C21H23N5O3S2 — CID 23403523

About 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide

2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide (PubChem CID 23403523) has the molecular formula C21H23N5O3S2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 23403523
• Molecular Formula: C21H23N5O3S2
• Molecular Weight: 457.58 g/mol
• Exact Mass: 457.12
• IUPAC Name: 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1CC2CCC(C1)N2S(=O)(=O)c1cccc2nsnc12
• InChI: InChI=1S/C21H23N5O3S2/c1-14-5-2-3-6-17(14)22-20(27)13-25-11-15-9-10-16(12-25)26(15)31(28,29)19-8-4-7-18-21(19)24-30-23-18/h2-8,15-16H,9-13H2,1H3,(H,22,27)
• InChIKey: DZXWHJUHBRIJAU-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.58
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide (CID 23403523) is 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1CC2CCC(C1)N2S(=O)(=O)c1cccc2nsnc12.

What is the InChIKey of 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is DZXWHJUHBRIJAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S2/c1-14-5-2-3-6-17(14)22-20(27)13-25-11-15-9-10-16(12-25)26(15)31(28,29)19-8-4-7-18-21(19)24-30-23-18/h2-8,15-16H,9-13H2,1H3,(H,22,27).

What are the key properties of 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide?

2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 457.58 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-(2,1,3-benzothiadiazol-4-ylsulfonyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 23403523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).