2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide

C21H21N3O6S3 — CID 147887786

About 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide

2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide (PubChem CID 147887786) has the molecular formula C21H21N3O6S3 and a molecular weight of 507.62 g/mol. Its IUPAC name is 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide.

Molecular Properties

• Compound Name: 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
• PubChem CID: 147887786
• Molecular Formula: C21H21N3O6S3
• Molecular Weight: 507.62 g/mol
• Exact Mass: 507.06
• IUPAC Name: 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide
• SMILES: CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)CC(=O)C4)cc2s1
• InChI: InChI=1S/C21H21N3O6S3/c1-32(27,28)19(20(26)23-6-7-33(22,29)30)21-24-17-5-4-14(11-18(17)31-21)12-2-3-13-9-16(25)10-15(13)8-12/h2-5,8,11,19H,6-7,9-10H2,1H3,(H,23,26)(H2,22,29,30)
• InChIKey: IBRDDVDUCBXBHR-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 153.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.62
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?

The IUPAC name of 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide (CID 147887786) is 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide.

What is the SMILES notation for 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?

The canonical SMILES for 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide is CS(=O)(=O)C(C(=O)NCCS(N)(=O)=O)c1nc2ccc(-c3ccc4c(c3)CC(=O)C4)cc2s1.

What is the InChIKey of 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?

The InChIKey is IBRDDVDUCBXBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S3/c1-32(27,28)19(20(26)23-6-7-33(22,29)30)21-24-17-5-4-14(11-18(17)31-21)12-2-3-13-9-16(25)10-15(13)8-12/h2-5,8,11,19H,6-7,9-10H2,1H3,(H,23,26)(H2,22,29,30).

What are the key properties of 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide?

2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide has a molecular weight of 507.62 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylsulfonyl-2-[6-(2-oxo-1,3-dihydroinden-5-yl)-1,3-benzothiazol-2-yl]-N-(2-sulfamoylethyl)acetamide is sourced from PubChem (CID 147887786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).